(2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H16ClN3OS — CID 1272930

IUPAC(2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1N[C@H](c2c(Cl)[nH]c3ccccc23)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C18H16ClN3OS/c19-15-13(9-5-1-3-7-11(9)20-15)16-21-17(23)14-10-6-2-4-8-12(10)24-18(14)22-16/h1,3,5,7,16,20,22H,2,4,6,8H2,(H,21,23)/t16-/m0/s1
InChIKeyRZPBKRHDOJRQPO-INIZCTEOSA-N
MW357.87 g/mol
LogP4.62
Rot. Bonds1

About (2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

(2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1272930) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is (2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1272930
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name(2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1N[C@H](c2c(Cl)[nH]c3ccccc23)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C18H16ClN3OS/c19-15-13(9-5-1-3-7-11(9)20-15)16-21-17(23)14-10-6-2-4-8-12(10)24-18(14)22-16/h1,3,5,7,16,20,22H,2,4,6,8H2,(H,21,23)/t16-/m0/s1
InChIKeyRZPBKRHDOJRQPO-INIZCTEOSA-N
XLogP4.62
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one 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

(2R)-2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719668
2-(3-methylthiophen-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 658850
(2R)-2-(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 687419
(2S)-2-pyridin-4-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719667
(2R)-2-(3-bromo-5-chloro-2-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 35212808
5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
CID 139214508
(10S)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 937183
2-(3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3518448
(2R)-2-[(E)-2-phenylethenyl]-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 957973
2-(3,5-dibromo-4-hydroxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4770605
(2R)-2-(3,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 957962
methyl 4-[(2S)-4-oxo-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate
CID 958026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1272930) is (2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1N[C@H](c2c(Cl)[nH]c3ccccc23)Nc2sc3c(c21)CCCC3.
What is the InChIKey of (2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is RZPBKRHDOJRQPO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c19-15-13(9-5-1-3-7-11(9)20-15)16-21-17(23)14-10-6-2-4-8-12(10)24-18(14)22-16/h1,3,5,7,16,20,22H,2,4,6,8H2,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 357.87 g/mol, XLogP of 4.62, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-1H-indol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1272930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).