7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H17ClN4O3S2 — CID 176750699

IUPAC7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2nncs2)c(C2CC2)c1
InChIInChI=1S/C23H17ClN4O3S2/c1-31-12-4-5-13(15(8-12)11-2-3-11)21-26-22-18(14-6-7-16(24)19(29)20(14)33-22)23(30)28(21)9-17-27-25-10-32-17/h4-8,10-11,29H,2-3,9H2,1H3
InChIKeyDVPNKLDGBQUQMJ-UHFFFAOYSA-N
MW497.00 g/mol
LogP5.42
Rot. Bonds5

About 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 176750699) has the molecular formula C23H17ClN4O3S2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID176750699
Molecular FormulaC23H17ClN4O3S2
Molecular Weight497.00 g/mol
Exact Mass496.04
IUPAC Name7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2nncs2)c(C2CC2)c1
InChIInChI=1S/C23H17ClN4O3S2/c1-31-12-4-5-13(15(8-12)11-2-3-11)21-26-22-18(14-6-7-16(24)19(29)20(14)33-22)23(30)28(21)9-17-27-25-10-32-17/h4-8,10-11,29H,2-3,9H2,1H3
InChIKeyDVPNKLDGBQUQMJ-UHFFFAOYSA-N
XLogP5.42
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.00
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176750662
7-chloro-2-(2-cyclopropyl-4-ethylphenyl)-8-hydroxy-3-[(6-methoxy-3-pyridinyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 177001271
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-7-methyl-3-(1,2-oxazol-4-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 177001132
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(pyridin-3-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 169265193
2-[7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetic acid
CID 177001170
7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-5-(difluoromethyl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176750665
3-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-1,1-dimethylurea
CID 170543330
2-(2-cyclopropyl-4-methoxyphenyl)-7-methoxy-3-(1,3-oxazol-5-ylmethyl)-4-oxo-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylic acid
CID 177001279
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 169265209
3-[(3-bromo-1,2-oxazol-5-yl)methyl]-7-chloro-2-(2-cyclopropyl-4,5-difluorophenyl)-8-hydroxy-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176750727
7-chloro-2-(5-cyclopropyl-1-methylindazol-6-yl)-8-hydroxy-3-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 176750579
N,N'-diamino-2-[2-[2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-4-oxo-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethylamino]-N-methylethanimidamide
CID 169265251

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 176750699) is 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)c(Cl)ccc4c3c(=O)n2Cc2nncs2)c(C2CC2)c1.
What is the InChIKey of 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is DVPNKLDGBQUQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S2/c1-31-12-4-5-13(15(8-12)11-2-3-11)21-26-22-18(14-6-7-16(24)19(29)20(14)33-22)23(30)28(21)9-17-27-25-10-32-17/h4-8,10-11,29H,2-3,9H2,1H3.
What are the key properties of 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 497.00 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(1,3,4-thiadiazol-2-ylmethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 176750699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).