3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide

C27H24ClN3O3S — CID 67369363

IUPAC3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-n3cccc3)cc2)C1c1ccc(Cl)s1
InChIInChI=1S/C27H24ClN3O3S/c1-34-17-16-31-25(22-12-13-23(28)35-22)24(20-6-2-3-7-21(20)27(31)33)26(32)29-18-8-10-19(11-9-18)30-14-4-5-15-30/h2-15,24-25H,16-17H2,1H3,(H,29,32)
InChIKeyOTPNIKXVIHQDEW-UHFFFAOYSA-N
MW506.03 g/mol
LogP5.76
Rot. Bonds7

About 3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide

3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 67369363) has the molecular formula C27H24ClN3O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID67369363
Molecular FormulaC27H24ClN3O3S
Molecular Weight506.03 g/mol
Exact Mass505.12
IUPAC Name3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-n3cccc3)cc2)C1c1ccc(Cl)s1
InChIInChI=1S/C27H24ClN3O3S/c1-34-17-16-31-25(22-12-13-23(28)35-22)24(20-6-2-3-7-21(20)27(31)33)26(32)29-18-8-10-19(11-9-18)30-14-4-5-15-30/h2-15,24-25H,16-17H2,1H3,(H,29,32)
InChIKeyOTPNIKXVIHQDEW-UHFFFAOYSA-N
XLogP5.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyethyl)-1-oxo-N-(3-pyrrol-1-ylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67366616
N-(4-benzylphenyl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67368166
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46207924
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 87373724
N-[(2-chlorophenyl)methyl]-2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549164
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 87373459
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
N-(4-methylphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 20873291
2-(2-methoxyethyl)-1-oxo-N-(3-propan-2-yloxypropyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549119
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-(2-thiophen-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93135594

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 67369363) is 3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc(-n3cccc3)cc2)C1c1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is OTPNIKXVIHQDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3S/c1-34-17-16-31-25(22-12-13-23(28)35-22)24(20-6-2-3-7-21(20)27(31)33)26(32)29-18-8-10-19(11-9-18)30-14-4-5-15-30/h2-15,24-25H,16-17H2,1H3,(H,29,32).
What are the key properties of 3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide?
3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 506.03 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-2-(2-methoxyethyl)-1-oxo-N-(4-pyrrol-1-ylphenyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 67369363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).