(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

C16H17N5O2S2 — CID 135617418

IUPAC(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESC[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C16H17N5O2S2/c1-8(24-16-19-12(18)6-13(22)20-16)14(23)21-15-10(7-17)9-4-2-3-5-11(9)25-15/h6,8H,2-5H2,1H3,(H,21,23)(H3,18,19,20,22)/t8-/m0/s1
InChIKeyAOMRQLNHADKSRH-QMMMGPOBSA-N
MW375.48 g/mol
LogP2.28
Rot. Bonds4

About (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (PubChem CID 135617418) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
PubChem CID135617418
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC Name(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESC[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C16H17N5O2S2/c1-8(24-16-19-12(18)6-13(22)20-16)14(23)21-15-10(7-17)9-4-2-3-5-11(9)25-15/h6,8H,2-5H2,1H3,(H,21,23)(H3,18,19,20,22)/t8-/m0/s1
InChIKeyAOMRQLNHADKSRH-QMMMGPOBSA-N
XLogP2.28
TPSA124.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136865695
ethyl 2-[[(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136865694
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 40664878
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9291562
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888644
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977960
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
CID 71888451
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 55422934
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 71899257
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145626
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 75362307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The IUPAC name of (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (CID 135617418) is (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The canonical SMILES for (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is C[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The InChIKey is AOMRQLNHADKSRH-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-8(24-16-19-12(18)6-13(22)20-16)14(23)21-15-10(7-17)9-4-2-3-5-11(9)25-15/h6,8H,2-5H2,1H3,(H,21,23)(H3,18,19,20,22)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide has a molecular weight of 375.48 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is sourced from PubChem (CID 135617418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).