(2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid

C19H20N2O4S — CID 119372661

IUPAC(2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid
SMILESO=C(CCC(=O)N1CCc2sccc2C1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C19H20N2O4S/c22-16(20-18(19(24)25)13-4-2-1-3-5-13)6-7-17(23)21-10-8-15-14(12-21)9-11-26-15/h1-5,9,11,18H,6-8,10,12H2,(H,20,22)(H,24,25)/t18-/m0/s1
InChIKeyKPSDJZLKZNIQCL-SFHVURJKSA-N
MW372.45 g/mol
LogP2.36
Rot. Bonds6

About (2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid

(2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid (PubChem CID 119372661) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid
PubChem CID119372661
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid
SMILESO=C(CCC(=O)N1CCc2sccc2C1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C19H20N2O4S/c22-16(20-18(19(24)25)13-4-2-1-3-5-13)6-7-17(23)21-10-8-15-14(12-21)9-11-26-15/h1-5,9,11,18H,6-8,10,12H2,(H,20,22)(H,24,25)/t18-/m0/s1
InChIKeyKPSDJZLKZNIQCL-SFHVURJKSA-N
XLogP2.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 52694536
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-hydroxy-2-phenylacetamide
CID 111537774
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxy-2-phenylethanone
CID 111432209
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 119384096
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-3-phenylpentan-1-one
CID 146123854
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[(1S)-2,2-dimethyl-1-phenylpropyl]amino]ethanone
CID 51965745
N-(1-amino-4-methylpentan-2-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide;hydrochloride
CID 119587386
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-2-yl)butanamide
CID 51121033
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4-oxobutanamide
CID 55872768
N-(3-aminopropyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide;hydrochloride
CID 119407293
1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 55883518
3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid
CID 43466234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid (CID 119372661) is (2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid is O=C(CCC(=O)N1CCc2sccc2C1)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid?
The InChIKey is KPSDJZLKZNIQCL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-16(20-18(19(24)25)13-4-2-1-3-5-13)6-7-17(23)21-10-8-15-14(12-21)9-11-26-15/h1-5,9,11,18H,6-8,10,12H2,(H,20,22)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid?
(2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid has a molecular weight of 372.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 119372661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).