4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide

C56H52N10O9S2 — CID 87933641

IUPAC4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide
SMILESCOc1cc(-c2csc3c(C(=O)NCC(OC)OC)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.COc1cc(-c2csc3c(C(=O)NCC=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C29H29N5O5S.C27H23N5O4S/c1-34-21-8-6-5-7-17(21)11-22(34)29(36)33-20-10-9-16(12-23(20)37-2)19-15-40-26-18(13-31-27(30)25(19)26)28(35)32-14-24(38-3)39-4;1-32-20-6-4-3-5-16(20)11-21(32)27(35)31-19-8-7-15(12-22(19)36-2)18-14-37-24-17(26(34)29-9-10-33)13-30-25(28)23(18)24/h5-13,15,24H,14H2,1-4H3,(H2,30,31)(H,32,35)(H,33,36);3-8,10-14H,9H2,1-2H3,(H2,28,30)(H,29,34)(H,31,35)
InChIKeyKAWYLKVOJJOCML-UHFFFAOYSA-N
MW1073.23 g/mol
LogP8.87
Rot. Bonds16

About 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide

4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 87933641) has the molecular formula C56H52N10O9S2 and a molecular weight of 1073.23 g/mol. Its IUPAC name is 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide
PubChem CID87933641
Molecular FormulaC56H52N10O9S2
Molecular Weight1073.23 g/mol
Exact Mass1072.34
IUPAC Name4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide
SMILESCOc1cc(-c2csc3c(C(=O)NCC(OC)OC)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.COc1cc(-c2csc3c(C(=O)NCC=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C29H29N5O5S.C27H23N5O4S/c1-34-21-8-6-5-7-17(21)11-22(34)29(36)33-20-10-9-16(12-23(20)37-2)19-15-40-26-18(13-31-27(30)25(19)26)28(35)32-14-24(38-3)39-4;1-32-20-6-4-3-5-16(20)11-21(32)27(35)31-19-8-7-15(12-22(19)36-2)18-14-37-24-17(26(34)29-9-10-33)13-30-25(28)23(18)24/h5-13,15,24H,14H2,1-4H3,(H2,30,31)(H,32,35)(H,33,36);3-8,10-14H,9H2,1-2H3,(H2,28,30)(H,29,34)(H,31,35)
InChIKeyKAWYLKVOJJOCML-UHFFFAOYSA-N
XLogP8.87
TPSA258.07 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001073.23
LogP ≤ 58.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide (CID 87933641) is 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide is COc1cc(-c2csc3c(C(=O)NCC(OC)OC)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.COc1cc(-c2csc3c(C(=O)NCC=O)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is KAWYLKVOJJOCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5S.C27H23N5O4S/c1-34-21-8-6-5-7-17(21)11-22(34)29(36)33-20-10-9-16(12-23(20)37-2)19-15-40-26-18(13-31-27(30)25(19)26)28(35)32-14-24(38-3)39-4;1-32-20-6-4-3-5-16(20)11-21(32)27(35)31-19-8-7-15(12-22(19)36-2)18-14-37-24-17(26(34)29-9-10-33)13-30-25(28)23(18)24/h5-13,15,24H,14H2,1-4H3,(H2,30,31)(H,32,35)(H,33,36);3-8,10-14H,9H2,1-2H3,(H2,28,30)(H,29,34)(H,31,35).
What are the key properties of 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide?
4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 1073.23 g/mol, XLogP of 8.87, 16 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,2-dimethoxyethyl)-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide;4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(2-oxoethyl)thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 87933641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).