(2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid

C15H16N2O5S2 — CID 10523054

IUPAC(2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C15H16N2O5S2/c18-10(19)6-5-8(14(21)22)17-13(20)11-7-3-1-2-4-9(7)24-12(11)16-15(17)23/h8H,1-6H2,(H,16,23)(H,18,19)(H,21,22)/t8-/m0/s1
InChIKeyIASMGNUQZOUJPJ-QMMMGPOBSA-N
MW368.44 g/mol
LogP2.49
Rot. Bonds5

About (2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid

(2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid (PubChem CID 10523054) has the molecular formula C15H16N2O5S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid
PubChem CID10523054
Molecular FormulaC15H16N2O5S2
Molecular Weight368.44 g/mol
Exact Mass368.05
IUPAC Name(2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C15H16N2O5S2/c18-10(19)6-5-8(14(21)22)17-13(20)11-7-3-1-2-4-9(7)24-12(11)16-15(17)23/h8H,1-6H2,(H,16,23)(H,18,19)(H,21,22)/t8-/m0/s1
InChIKeyIASMGNUQZOUJPJ-QMMMGPOBSA-N
XLogP2.49
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid 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,3S)-3-methyl-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanoic acid
CID 10784213
3-hexan-3-yl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 63546090
11-(dicyclopropylmethyl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 61482852
11-(3,3-dimethylbutan-2-yl)-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 104829055
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192
3-(2,2-dimethylpropanoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17333965
3-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
4-(2-methylprop-2-enyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
CID 2257915
5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide
CID 4514009
3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17333983
3-(3,5-diethoxybenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17334014
N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)hexanamide
CID 4632861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid?
The IUPAC name of (2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid (CID 10523054) is (2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid.
What is the SMILES notation for (2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid?
The canonical SMILES for (2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid is O=C(O)CC[C@@H](C(=O)O)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3.
What is the InChIKey of (2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid?
The InChIKey is IASMGNUQZOUJPJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16N2O5S2/c18-10(19)6-5-8(14(21)22)17-13(20)11-7-3-1-2-4-9(7)24-12(11)16-15(17)23/h8H,1-6H2,(H,16,23)(H,18,19)(H,21,22)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid?
(2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid has a molecular weight of 368.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)pentanedioic acid is sourced from PubChem (CID 10523054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).