3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide

C29H25ClN2O3S — CID 91297176

IUPAC3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3sc4ccccc4c3Cl)c1)=NC(C)(C)C2
InChIInChI=1S/C29H25ClN2O3S/c1-29(2)16-18-11-12-20(35-3)14-22(18)23(32-29)15-24(33)17-7-6-8-19(13-17)31-28(34)27-26(30)21-9-4-5-10-25(21)36-27/h4-14H,15-16H2,1-3H3,(H,31,34)
InChIKeyBIAQAZMEZIREFE-UHFFFAOYSA-N
MW517.05 g/mol
LogP7.21
Rot. Bonds6

About 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 91297176) has the molecular formula C29H25ClN2O3S and a molecular weight of 517.05 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID91297176
Molecular FormulaC29H25ClN2O3S
Molecular Weight517.05 g/mol
Exact Mass516.13
IUPAC Name3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3sc4ccccc4c3Cl)c1)=NC(C)(C)C2
InChIInChI=1S/C29H25ClN2O3S/c1-29(2)16-18-11-12-20(35-3)14-22(18)23(32-29)15-24(33)17-7-6-8-19(13-17)31-28(34)27-26(30)21-9-4-5-10-25(21)36-27/h4-14H,15-16H2,1-3H3,(H,31,34)
InChIKeyBIAQAZMEZIREFE-UHFFFAOYSA-N
XLogP7.21
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.05
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91123213
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91445722
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide
CID 91470374
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90696669
2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91157801
prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate
CID 91290532
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 91606061
2-(4-chlorophenoxy)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]pyridine-3-carboxamide
CID 91347149
3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 91505227

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide (CID 91297176) is 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide is COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3sc4ccccc4c3Cl)c1)=NC(C)(C)C2.
What is the InChIKey of 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BIAQAZMEZIREFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O3S/c1-29(2)16-18-11-12-20(35-3)14-22(18)23(32-29)15-24(33)17-7-6-8-19(13-17)31-28(34)27-26(30)21-9-4-5-10-25(21)36-27/h4-14H,15-16H2,1-3H3,(H,31,34).
What are the key properties of 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 517.05 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91297176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).