3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C27H28N4O2S2 — CID 23916897

IUPAC3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)Nc4scc(-c5ccccc5)c4C(N)=O)c(N)c3cc2C1
InChIInChI=1S/C27H28N4O2S2/c1-27(2,3)16-9-10-19-15(11-16)12-17-21(28)22(35-25(17)30-19)24(33)31-26-20(23(29)32)18(13-34-26)14-7-5-4-6-8-14/h4-8,12-13,16H,9-11,28H2,1-3H3,(H2,29,32)(H,31,33)
InChIKeyWJYKXDMWHYTEGW-UHFFFAOYSA-N
MW504.68 g/mol
LogP6.11
Rot. Bonds4

About 3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 23916897) has the molecular formula C27H28N4O2S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID23916897
Molecular FormulaC27H28N4O2S2
Molecular Weight504.68 g/mol
Exact Mass504.17
IUPAC Name3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)Nc4scc(-c5ccccc5)c4C(N)=O)c(N)c3cc2C1
InChIInChI=1S/C27H28N4O2S2/c1-27(2,3)16-9-10-19-15(11-16)12-17-21(28)22(35-25(17)30-19)24(33)31-26-20(23(29)32)18(13-34-26)14-7-5-4-6-8-14/h4-8,12-13,16H,9-11,28H2,1-3H3,(H2,29,32)(H,31,33)
InChIKeyWJYKXDMWHYTEGW-UHFFFAOYSA-N
XLogP6.11
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-N-(3-carbamoyl-4-phenylthiophen-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23832655
3-amino-6-tert-butyl-N-(3-carbamoyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23888923
3-amino-N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23944847
3-amino-6-tert-butyl-N-(2,3-dimethylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23774829
3-amino-6-tert-butyl-N-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23745662
3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23832695
3-amino-6-tert-butyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23801376
3-amino-6-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23772164
ethyl (6R)-3-amino-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylate
CID 839012
3-amino-N-(4-methyl-1,3-thiazol-2-yl)-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23997973
3-[(1R)-1-(3-bromophenyl)-3-hydroxypropyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 164934943
propan-2-yl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23888876

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of 3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 23916897) is 3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for 3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for 3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)C1CCc2nc3sc(C(=O)Nc4scc(-c5ccccc5)c4C(N)=O)c(N)c3cc2C1.
What is the InChIKey of 3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is WJYKXDMWHYTEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S2/c1-27(2,3)16-9-10-19-15(11-16)12-17-21(28)22(35-25(17)30-19)24(33)31-26-20(23(29)32)18(13-34-26)14-7-5-4-6-8-14/h4-8,12-13,16H,9-11,28H2,1-3H3,(H2,29,32)(H,31,33).
What are the key properties of 3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 6.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-tert-butyl-N-(3-carbamoyl-4-phenylthiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 23916897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).