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

C19H18ClN3O2S — CID 24685395

IUPACN-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1Cl
InChIInChI=1S/C19H18ClN3O2S/c20-12-6-2-3-7-13(12)21-16(24)10-9-15-22-18(25)17-11-5-1-4-8-14(11)26-19(17)23-15/h2-3,6-7H,1,4-5,8-10H2,(H,21,24)(H,22,23,25)
InChIKeyFSPQDNWLBPTZGF-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.09
Rot. Bonds4

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

N-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 24685395) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
PubChem CID24685395
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC NameN-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1Cl
InChIInChI=1S/C19H18ClN3O2S/c20-12-6-2-3-7-13(12)21-16(24)10-9-15-22-18(25)17-11-5-1-4-8-14(11)26-19(17)23-15/h2-3,6-7H,1,4-5,8-10H2,(H,21,24)(H,22,23,25)
InChIKeyFSPQDNWLBPTZGF-UHFFFAOYSA-N
XLogP4.09
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(chloromethyl)-6-(4-chlorophenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 135490253
N-(3-chlorophenyl)-2-[(trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3785629
Photoregulin1
CID 7901316
3-(2-Chlorophenyl)-7-phenylthieno[3,2-D]pyrimidin-4(3H)-one
CID 78324869
N-(3-chlorophenyl)-2-[[3-(2-methylprop-2-enyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989868
N-(2-benzylphenyl)-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 2489116
N-(4-chlorophenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3119666
N-(4-chlorophenyl)-6-methyl-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3119676
N-(2-chlorophenyl)-2-[(phenylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3346576
N-(3-ethylphenyl)-3-(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)propanamide
CID 7872398
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10838279
N-(3-methylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 17453471

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The IUPAC name of N-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 24685395) is N-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The canonical SMILES for N-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The InChIKey is FSPQDNWLBPTZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c20-12-6-2-3-7-13(12)21-16(24)10-9-15-22-18(25)17-11-5-1-4-8-14(11)26-19(17)23-15/h2-3,6-7H,1,4-5,8-10H2,(H,21,24)(H,22,23,25).
What are the key properties of N-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
N-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 387.89 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 24685395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).