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

C29H30N6O3S — CID 18450843

IUPAC4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
SMILESCOc1cc(-c2csc3c(C(=O)NCCN(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C29H30N6O3S/c1-34(2)12-11-31-28(36)19-15-32-27(30)25-20(16-39-26(19)25)17-9-10-21(24(14-17)38-4)33-29(37)23-13-18-7-5-6-8-22(18)35(23)3/h5-10,13-16H,11-12H2,1-4H3,(H2,30,32)(H,31,36)(H,33,37)
InChIKeyPKOSLEYNVYFBGX-UHFFFAOYSA-N
MW542.67 g/mol
LogP4.59
Rot. Bonds8

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

4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 18450843) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is 4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID18450843
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC Name4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide
SMILESCOc1cc(-c2csc3c(C(=O)NCCN(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C29H30N6O3S/c1-34(2)12-11-31-28(36)19-15-32-27(30)25-20(16-39-26(19)25)17-9-10-21(24(14-17)38-4)33-29(37)23-13-18-7-5-6-8-22(18)35(23)3/h5-10,13-16H,11-12H2,1-4H3,(H2,30,32)(H,31,36)(H,33,37)
InChIKeyPKOSLEYNVYFBGX-UHFFFAOYSA-N
XLogP4.59
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide (CID 18450843) is 4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide is COc1cc(-c2csc3c(C(=O)NCCN(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of 4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is PKOSLEYNVYFBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-34(2)12-11-31-28(36)19-15-32-27(30)25-20(16-39-26(19)25)17-9-10-21(24(14-17)38-4)33-29(37)23-13-18-7-5-6-8-22(18)35(23)3/h5-10,13-16H,11-12H2,1-4H3,(H2,30,32)(H,31,36)(H,33,37).
What are the key properties of 4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide?
4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 542.67 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(dimethylamino)ethyl]-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 18450843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).