N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid

C95H98BrN9O14S2 — CID 163700990

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid
SMILESCCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(CCCOC)ccc2c1.COCCCc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)cnc2c1.COCCCc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cnc2c1.COCCCc1ccc2cc(C(=O)O)cnc2c1
InChIInChI=1S/C29H31N3O4S.C24H23N3O2S.C16H19NO3.C14H15NO3.C12H10BrNO2/c1-29(2,3)36-28(34)32-23-12-11-21(26-8-6-14-37-26)17-25(23)31-27(33)22-16-20-10-9-19(7-5-13-35-4)15-24(20)30-18-22;1-29-10-2-4-16-6-7-17-13-19(15-26-21(17)12-16)24(28)27-22-14-18(8-9-20(22)25)23-5-3-11-30-23;1-3-20-16(18)14-10-13-7-6-12(5-4-8-19-2)9-15(13)17-11-14;1-18-6-2-3-10-4-5-11-8-12(14(16)17)9-15-13(11)7-10;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9/h6,8-12,14-18H,5,7,13H2,1-4H3,(H,31,33)(H,32,34);3,5-9,11-15H,2,4,10,25H2,1H3,(H,27,28);6-7,9-11H,3-5,8H2,1-2H3;4-5,7-9H,2-3,6H2,1H3,(H,16,17);3-7H,2H2,1H3
InChIKeyKAYSZVHOCTVYTP-UHFFFAOYSA-N
MW1733.92 g/mol
LogP21.19
Rot. Bonds28

About N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid

N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid (PubChem CID 163700990) has the molecular formula C95H98BrN9O14S2 and a molecular weight of 1733.92 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid
PubChem CID163700990
Molecular FormulaC95H98BrN9O14S2
Molecular Weight1733.92 g/mol
Exact Mass1731.59
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid
SMILESCCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(CCCOC)ccc2c1.COCCCc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)cnc2c1.COCCCc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cnc2c1.COCCCc1ccc2cc(C(=O)O)cnc2c1
InChIInChI=1S/C29H31N3O4S.C24H23N3O2S.C16H19NO3.C14H15NO3.C12H10BrNO2/c1-29(2,3)36-28(34)32-23-12-11-21(26-8-6-14-37-26)17-25(23)31-27(33)22-16-20-10-9-19(7-5-13-35-4)15-24(20)30-18-22;1-29-10-2-4-16-6-7-17-13-19(15-26-21(17)12-16)24(28)27-22-14-18(8-9-20(22)25)23-5-3-11-30-23;1-3-20-16(18)14-10-13-7-6-12(5-4-8-19-2)9-15(13)17-11-14;1-18-6-2-3-10-4-5-11-8-12(14(16)17)9-15-13(11)7-10;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9/h6,8-12,14-18H,5,7,13H2,1-4H3,(H,31,33)(H,32,34);3,5-9,11-15H,2,4,10,25H2,1H3,(H,27,28);6-7,9-11H,3-5,8H2,1-2H3;4-5,7-9H,2-3,6H2,1H3,(H,16,17);3-7H,2H2,1H3
InChIKeyKAYSZVHOCTVYTP-UHFFFAOYSA-N
XLogP21.19
TPSA313.82 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001733.92
LogP ≤ 521.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid (CID 163700990) is N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid is CCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(CCCOC)ccc2c1.COCCCc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3N)cnc2c1.COCCCc1ccc2cc(C(=O)Nc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)cnc2c1.COCCCc1ccc2cc(C(=O)O)cnc2c1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid?
The InChIKey is KAYSZVHOCTVYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S.C24H23N3O2S.C16H19NO3.C14H15NO3.C12H10BrNO2/c1-29(2,3)36-28(34)32-23-12-11-21(26-8-6-14-37-26)17-25(23)31-27(33)22-16-20-10-9-19(7-5-13-35-4)15-24(20)30-18-22;1-29-10-2-4-16-6-7-17-13-19(15-26-21(17)12-16)24(28)27-22-14-18(8-9-20(22)25)23-5-3-11-30-23;1-3-20-16(18)14-10-13-7-6-12(5-4-8-19-2)9-15(13)17-11-14;1-18-6-2-3-10-4-5-11-8-12(14(16)17)9-15-13(11)7-10;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9/h6,8-12,14-18H,5,7,13H2,1-4H3,(H,31,33)(H,32,34);3,5-9,11-15H,2,4,10,25H2,1H3,(H,27,28);6-7,9-11H,3-5,8H2,1-2H3;4-5,7-9H,2-3,6H2,1H3,(H,16,17);3-7H,2H2,1H3.
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid?
N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid has a molecular weight of 1733.92 g/mol, XLogP of 21.19, 28 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-7-(3-methoxypropyl)quinoline-3-carboxamide;tert-butyl N-[2-[[7-(3-methoxypropyl)quinoline-3-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoquinoline-3-carboxylate;ethyl 7-(3-methoxypropyl)quinoline-3-carboxylate;7-(3-methoxypropyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 163700990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).