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

C28H29ClN2O5S2 — CID 91470374

IUPAC3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3scc(S(=O)(=O)C(C)C)c3Cl)c1)=NC(C)(C)C2
InChIInChI=1S/C28H29ClN2O5S2/c1-16(2)38(34,35)24-15-37-26(25(24)29)27(33)30-19-8-6-7-17(11-19)23(32)13-22-21-12-20(36-5)10-9-18(21)14-28(3,4)31-22/h6-12,15-16H,13-14H2,1-5H3,(H,30,33)
InChIKeyXMFHTQRKQGSPIT-UHFFFAOYSA-N
MW573.14 g/mol
LogP6.24
Rot. Bonds8

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

3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide (PubChem CID 91470374) has the molecular formula C28H29ClN2O5S2 and a molecular weight of 573.14 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide
PubChem CID91470374
Molecular FormulaC28H29ClN2O5S2
Molecular Weight573.14 g/mol
Exact Mass572.12
IUPAC Name3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3scc(S(=O)(=O)C(C)C)c3Cl)c1)=NC(C)(C)C2
InChIInChI=1S/C28H29ClN2O5S2/c1-16(2)38(34,35)24-15-37-26(25(24)29)27(33)30-19-8-6-7-17(11-19)23(32)13-22-21-12-20(36-5)10-9-18(21)14-28(3,4)31-22/h6-12,15-16H,13-14H2,1-5H3,(H,30,33)
InChIKeyXMFHTQRKQGSPIT-UHFFFAOYSA-N
XLogP6.24
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.14
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-1-benzothiophene-2-carboxamide
CID 91297176
3,5-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91123213
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
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
3-chloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide
CID 69214042
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 91606061
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
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]carbamate
CID 91290532
2-(4-chlorophenoxy)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]pyridine-3-carboxamide
CID 91347149

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]-4-propan-2-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide (CID 91470374) is 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide is COc1ccc2c(c1)C(CC(=O)c1cccc(NC(=O)c3scc(S(=O)(=O)C(C)C)c3Cl)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]-4-propan-2-ylsulfonylthiophene-2-carboxamide?
The InChIKey is XMFHTQRKQGSPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5S2/c1-16(2)38(34,35)24-15-37-26(25(24)29)27(33)30-19-8-6-7-17(11-19)23(32)13-22-21-12-20(36-5)10-9-18(21)14-28(3,4)31-22/h6-12,15-16H,13-14H2,1-5H3,(H,30,33).
What are the key properties of 3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide?
3-chloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-4-propan-2-ylsulfonylthiophene-2-carboxamide has a molecular weight of 573.14 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-propan-2-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 91470374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).