2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

C17H14N4O3S2 — CID 7444483

IUPAC2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1sc2c(=O)[nH]c(=O)[nH]c2c1C#N)c1ccccc1
InChIInChI=1S/C17H14N4O3S2/c1-9(10-5-3-2-4-6-10)19-12(22)8-25-16-11(7-18)13-14(26-16)15(23)21-17(24)20-13/h2-6,9H,8H2,1H3,(H,19,22)(H2,20,21,23,24)/t9-/m0/s1
InChIKeyCAROQCIWWNUKFM-VIFPVBQESA-N
MW386.46 g/mol
LogP2.12
Rot. Bonds5

About 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide

2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 7444483) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID7444483
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@H](NC(=O)CSc1sc2c(=O)[nH]c(=O)[nH]c2c1C#N)c1ccccc1
InChIInChI=1S/C17H14N4O3S2/c1-9(10-5-3-2-4-6-10)19-12(22)8-25-16-11(7-18)13-14(26-16)15(23)21-17(24)20-13/h2-6,9H,8H2,1H3,(H,19,22)(H2,20,21,23,24)/t9-/m0/s1
InChIKeyCAROQCIWWNUKFM-VIFPVBQESA-N
XLogP2.12
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 6499544
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 6499511
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7613760
2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51894147
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 92870156
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 46265783
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7213972
2-cyano-N-[(1R)-1-phenylethyl]acetamide
CID 2164179
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218
N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
CID 54691635
2-(2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 9330230

Frequently Asked Questions

What is the IUPAC name of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (CID 7444483) is 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is C[C@H](NC(=O)CSc1sc2c(=O)[nH]c(=O)[nH]c2c1C#N)c1ccccc1.
What is the InChIKey of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is CAROQCIWWNUKFM-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14N4O3S2/c1-9(10-5-3-2-4-6-10)19-12(22)8-25-16-11(7-18)13-14(26-16)15(23)21-17(24)20-13/h2-6,9H,8H2,1H3,(H,19,22)(H2,20,21,23,24)/t9-/m0/s1.
What are the key properties of 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide?
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 386.46 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 7444483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).