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

C22H22ClN3O2S2 — CID 41117204

IUPAC(2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESC[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)C(=O)NC1CC1
InChIInChI=1S/C22H22ClN3O2S2/c1-12(19(27)24-14-8-9-14)29-22-25-20-18(16-4-2-3-5-17(16)30-20)21(28)26(22)15-10-6-13(23)7-11-15/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,24,27)/t12-/m0/s1
InChIKeyCTTZFGGWGNDVGD-LBPRGKRZSA-N
MW460.02 g/mol
LogP4.74
Rot. Bonds5

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

(2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide (PubChem CID 41117204) has the molecular formula C22H22ClN3O2S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is (2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide
PubChem CID41117204
Molecular FormulaC22H22ClN3O2S2
Molecular Weight460.02 g/mol
Exact Mass459.08
IUPAC Name(2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESC[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)C(=O)NC1CC1
InChIInChI=1S/C22H22ClN3O2S2/c1-12(19(27)24-14-8-9-14)29-22-25-20-18(16-4-2-3-5-17(16)30-20)21(28)26(22)15-10-6-13(23)7-11-15/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,24,27)/t12-/m0/s1
InChIKeyCTTZFGGWGNDVGD-LBPRGKRZSA-N
XLogP4.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
N-(cyclopropylcarbamoyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24558174
(2R)-N-cyclopentyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2633626
(2R)-N-cyclopentyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 41099472
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
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-(ethylcarbamoyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 4520100
(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
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
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7459596
11-(4-chlorophenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41032596
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 4647053

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide?
The IUPAC name of (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) is (2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide is C[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)C(=O)NC1CC1.
What is the InChIKey of (2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide?
The InChIKey is CTTZFGGWGNDVGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22ClN3O2S2/c1-12(19(27)24-14-8-9-14)29-22-25-20-18(16-4-2-3-5-17(16)30-20)21(28)26(22)15-10-6-13(23)7-11-15/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,24,27)/t12-/m0/s1.
What are the key properties of (2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide?
(2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide has a molecular weight of 460.02 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 41117204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).