(2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C19H22N4O3S — CID 46938706

IUPAC(2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccsc3C2)C(=O)N1
InChIInChI=1S/C19H22N4O3S/c20-10-14-2-1-5-23(14)19(26)15-8-13(18(25)21-15)9-17(24)22-6-3-12-4-7-27-16(12)11-22/h4,7,13-15H,1-3,5-6,8-9,11H2,(H,21,25)/t13-,14-,15-/m0/s1
InChIKeyQTZMSDAPQLNSRC-KKUMJFAQSA-N
MW386.48 g/mol
LogP1.04
Rot. Bonds3

About (2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 46938706) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID46938706
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name(2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccsc3C2)C(=O)N1
InChIInChI=1S/C19H22N4O3S/c20-10-14-2-1-5-23(14)19(26)15-8-13(18(25)21-15)9-17(24)22-6-3-12-4-7-27-16(12)11-22/h4,7,13-15H,1-3,5-6,8-9,11H2,(H,21,25)/t13-,14-,15-/m0/s1
InChIKeyQTZMSDAPQLNSRC-KKUMJFAQSA-N
XLogP1.04
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797527
1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 47089988
N-[(4R,7S,8aS)-1-oxo-4-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]cyclopropanecarboxamide
CID 26762404
(5S)-5-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrrolidin-2-one
CID 164637601
(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carbonitrile
CID 44572398
(2S)-1-[(2S)-2-amino-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-5-oxopentanoyl]pyrrolidine-2-carbonitrile
CID 44572976
3-[(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 45360692
3-[7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 75111482
(4,4-difluoropyrrolidin-2-yl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 120347412
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 120351658
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 120351786
3-[(4S,7S,8aR)-7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 163132320

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 46938706) is (2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccsc3C2)C(=O)N1.
What is the InChIKey of (2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is QTZMSDAPQLNSRC-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H22N4O3S/c20-10-14-2-1-5-23(14)19(26)15-8-13(18(25)21-15)9-17(24)22-6-3-12-4-7-27-16(12)11-22/h4,7,13-15H,1-3,5-6,8-9,11H2,(H,21,25)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 386.48 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-[2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46938706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).