(3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

C23H28N2O3S — CID 125123544

IUPAC(3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCOc1ccc([C@@H](NC(=O)C[C@H](c2ccsc2)n2cccc2)C(C)C)cc1OC
InChIInChI=1S/C23H28N2O3S/c1-16(2)23(17-7-8-20(27-3)21(13-17)28-4)24-22(26)14-19(18-9-12-29-15-18)25-10-5-6-11-25/h5-13,15-16,19,23H,14H2,1-4H3,(H,24,26)/t19-,23+/m1/s1
InChIKeyFHUMTYGAEUOQKU-XXBNENTESA-N
MW412.56 g/mol
LogP5.06
Rot. Bonds9

About (3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

(3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (PubChem CID 125123544) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
PubChem CID125123544
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCOc1ccc([C@@H](NC(=O)C[C@H](c2ccsc2)n2cccc2)C(C)C)cc1OC
InChIInChI=1S/C23H28N2O3S/c1-16(2)23(17-7-8-20(27-3)21(13-17)28-4)24-22(26)14-19(18-9-12-29-15-18)25-10-5-6-11-25/h5-13,15-16,19,23H,14H2,1-4H3,(H,24,26)/t19-,23+/m1/s1
InChIKeyFHUMTYGAEUOQKU-XXBNENTESA-N
XLogP5.06
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 121239017
(2R)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-4-methyl-2-pyrrol-1-ylpentanamide
CID 128963077
N-(6-methoxy-3-pyridinyl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128962816
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128963487
(3R)-N-(2-methoxy-3-pyridinyl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125434250
(3R)-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125434074
N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(4-pyrrol-1-yloxan-4-yl)acetamide
CID 122169879
(3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125431106
(3R)-N-pyridin-2-yl-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125124241
N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 125431694
(3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 125432884
N-(1-methylindol-5-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 121240660

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The IUPAC name of (3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (CID 125123544) is (3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.
What is the SMILES notation for (3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The canonical SMILES for (3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is COc1ccc([C@@H](NC(=O)C[C@H](c2ccsc2)n2cccc2)C(C)C)cc1OC.
What is the InChIKey of (3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The InChIKey is FHUMTYGAEUOQKU-XXBNENTESA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-16(2)23(17-7-8-20(27-3)21(13-17)28-4)24-22(26)14-19(18-9-12-29-15-18)25-10-5-6-11-25/h5-13,15-16,19,23H,14H2,1-4H3,(H,24,26)/t19-,23+/m1/s1.
What are the key properties of (3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
(3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide has a molecular weight of 412.56 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 125123544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).