(2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

C20H19ClN4O3S2 — CID 2639804

IUPAC(2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)C(=O)NC(N)=O
InChIInChI=1S/C20H19ClN4O3S2/c1-10(16(26)23-19(22)28)29-20-24-17-15(13-4-2-3-5-14(13)30-17)18(27)25(20)12-8-6-11(21)7-9-12/h6-10H,2-5H2,1H3,(H3,22,23,26,28)/t10-/m0/s1
InChIKeyZIBGSJCMHQXRJO-JTQLQIEISA-N
MW462.98 g/mol
LogP3.65
Rot. Bonds4

About (2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

(2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 2639804) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID2639804
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name(2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)C(=O)NC(N)=O
InChIInChI=1S/C20H19ClN4O3S2/c1-10(16(26)23-19(22)28)29-20-24-17-15(13-4-2-3-5-14(13)30-17)18(27)25(20)12-8-6-11(21)7-9-12/h6-10H,2-5H2,1H3,(H3,22,23,26,28)/t10-/m0/s1
InChIKeyZIBGSJCMHQXRJO-JTQLQIEISA-N
XLogP3.65
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-carbamoyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 2549384
(2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide
CID 41117204
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7459596
(2S)-N-carbamoyl-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2639806
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 4813831
(2R)-2-[[4-(4-methoxyphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]propanamide
CID 2545326
N-(ethylcarbamoyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 4520100
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 165416081
N-carbamoyl-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 3980348
N-carbamoyl-2-[[4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 5173349
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 16536184
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 5001015

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 2639804) is (2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is C[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)C(=O)NC(N)=O.
What is the InChIKey of (2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is ZIBGSJCMHQXRJO-JTQLQIEISA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c1-10(16(26)23-19(22)28)29-20-24-17-15(13-4-2-3-5-14(13)30-17)18(27)25(20)12-8-6-11(21)7-9-12/h6-10H,2-5H2,1H3,(H3,22,23,26,28)/t10-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
(2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 462.98 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 2639804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).