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

C31H32N6O3S — CID 18450822

IUPAC4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide
SMILESCOc1cc(-c2csc3c(C(=O)NCC4CCCCN4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C31H32N6O3S/c1-37-24-9-4-3-7-19(24)13-25(37)31(39)36-23-11-10-18(14-26(23)40-2)22-17-41-28-21(16-34-29(32)27(22)28)30(38)35-15-20-8-5-6-12-33-20/h3-4,7,9-11,13-14,16-17,20,33H,5-6,8,12,15H2,1-2H3,(H2,32,34)(H,35,38)(H,36,39)
InChIKeyFCZQTCKUTRJRED-UHFFFAOYSA-N
MW568.70 g/mol
LogP5.17
Rot. Bonds7

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

4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 18450822) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is 4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide
PubChem CID18450822
Molecular FormulaC31H32N6O3S
Molecular Weight568.70 g/mol
Exact Mass568.23
IUPAC Name4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide
SMILESCOc1cc(-c2csc3c(C(=O)NCC4CCCCN4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C31H32N6O3S/c1-37-24-9-4-3-7-19(24)13-25(37)31(39)36-23-11-10-18(14-26(23)40-2)22-17-41-28-21(16-34-29(32)27(22)28)30(38)35-15-20-8-5-6-12-33-20/h3-4,7,9-11,13-14,16-17,20,33H,5-6,8,12,15H2,1-2H3,(H2,32,34)(H,35,38)(H,36,39)
InChIKeyFCZQTCKUTRJRED-UHFFFAOYSA-N
XLogP5.17
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide (CID 18450822) is 4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide is COc1cc(-c2csc3c(C(=O)NCC4CCCCN4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of 4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is FCZQTCKUTRJRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-37-24-9-4-3-7-19(24)13-25(37)31(39)36-23-11-10-18(14-26(23)40-2)22-17-41-28-21(16-34-29(32)27(22)28)30(38)35-15-20-8-5-6-12-33-20/h3-4,7,9-11,13-14,16-17,20,33H,5-6,8,12,15H2,1-2H3,(H2,32,34)(H,35,38)(H,36,39).
What are the key properties of 4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide?
4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 5.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]-N-(piperidin-2-ylmethyl)thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 18450822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).