(2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

C22H23N3O4S3 — CID 27507723

IUPAC(2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H23N3O4S3/c1-13(19(26)23-15-9-10-32(28,29)12-15)31-22-24-20-18(17(11-30-20)14-7-8-14)21(27)25(22)16-5-3-2-4-6-16/h2-6,11,13-15H,7-10,12H2,1H3,(H,23,26)/t13-,15+/m0/s1
InChIKeyLICOYSMSPXTTOK-DZGCQCFKSA-N
MW489.64 g/mol
LogP3.11
Rot. Bonds6

About (2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

(2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 27507723) has the molecular formula C22H23N3O4S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is (2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID27507723
Molecular FormulaC22H23N3O4S3
Molecular Weight489.64 g/mol
Exact Mass489.09
IUPAC Name(2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H23N3O4S3/c1-13(19(26)23-15-9-10-32(28,29)12-15)31-22-24-20-18(17(11-30-20)14-7-8-14)21(27)25(22)16-5-3-2-4-6-16/h2-6,11,13-15H,7-10,12H2,1H3,(H,23,26)/t13-,15+/m0/s1
InChIKeyLICOYSMSPXTTOK-DZGCQCFKSA-N
XLogP3.11
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide with MolForge

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Related Compounds

2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16541880
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 16541923
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373491
2-(4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 91265517
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 27356562
5-cyclopropyl-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 16541940
5-cyclopropyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 16541847
2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 16541941
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40903374
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24579333
(2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 25324921
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 41252869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 27507723) is (2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is C[C@H](Sc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is LICOYSMSPXTTOK-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H23N3O4S3/c1-13(19(26)23-15-9-10-32(28,29)12-15)31-22-24-20-18(17(11-30-20)14-7-8-14)21(27)25(22)16-5-3-2-4-6-16/h2-6,11,13-15H,7-10,12H2,1H3,(H,23,26)/t13-,15+/m0/s1.
What are the key properties of (2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 489.64 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-cyclopropyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 27507723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).