(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H21N3O4S — CID 41050420

IUPAC(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)c1c(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)sc2c1CCC2
InChIInChI=1S/C23H21N3O4S/c24-20(27)19-15-7-3-9-18(15)31-22(19)25-21(28)16-11-13-5-1-2-6-14(13)12-26(16)23(29)17-8-4-10-30-17/h1-2,4-6,8,10,16H,3,7,9,11-12H2,(H2,24,27)(H,25,28)/t16-/m1/s1
InChIKeyRKCFDYXFGGUHKN-MRXNPFEDSA-N
MW435.51 g/mol
LogP3.13
Rot. Bonds4

About (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41050420) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID41050420
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)c1c(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)sc2c1CCC2
InChIInChI=1S/C23H21N3O4S/c24-20(27)19-15-7-3-9-18(15)31-22(19)25-21(28)16-11-13-5-1-2-6-14(13)12-26(16)23(29)17-8-4-10-30-17/h1-2,4-6,8,10,16H,3,7,9,11-12H2,(H2,24,27)(H,25,28)/t16-/m1/s1
InChIKeyRKCFDYXFGGUHKN-MRXNPFEDSA-N
XLogP3.13
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2530140
(3S)-N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2523318
N-(3-carbamoylthiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4875284
N-(4-anilinophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46554451
N-(3-chloro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42906629
(3R)-N-benzhydryl-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41114850
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3320361
2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55610654
2-(furan-2-carbonyl)-N-(2-piperazin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119447879
(3R)-N-(1H-benzimidazol-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2487645
(3R)-2-(furan-2-carbonyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2161832
(3S)-2-(furan-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41259919

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41050420) is (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)c1c(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)sc2c1CCC2.
What is the InChIKey of (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RKCFDYXFGGUHKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21N3O4S/c24-20(27)19-15-7-3-9-18(15)31-22(19)25-21(28)16-11-13-5-1-2-6-14(13)12-26(16)23(29)17-8-4-10-30-17/h1-2,4-6,8,10,16H,3,7,9,11-12H2,(H2,24,27)(H,25,28)/t16-/m1/s1.
What are the key properties of (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41050420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).