(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C23H25ClN4O2S — CID 42799534

IUPAC(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOCc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H25ClN4O2S/c1-30-14-19-25-21(20-17-7-2-3-8-18(17)31-22(20)26-19)27-9-11-28(12-10-27)23(29)15-5-4-6-16(24)13-15/h4-6,13H,2-3,7-12,14H2,1H3
InChIKeyRVXQRROISIXTHF-UHFFFAOYSA-N
MW457.00 g/mol
LogP4.33
Rot. Bonds4

About (3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone

(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42799534) has the molecular formula C23H25ClN4O2S and a molecular weight of 457.00 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42799534
Molecular FormulaC23H25ClN4O2S
Molecular Weight457.00 g/mol
Exact Mass456.14
IUPAC Name(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOCc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H25ClN4O2S/c1-30-14-19-25-21(20-17-7-2-3-8-18(17)31-22(20)26-19)27-9-11-28(12-10-27)23(29)15-5-4-6-16(24)13-15/h4-6,13H,2-3,7-12,14H2,1H3
InChIKeyRVXQRROISIXTHF-UHFFFAOYSA-N
XLogP4.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[5-[(2R)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 93122758
N-benzyl-4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42799838
(3-bromophenyl)-[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]methanone
CID 42803424
[4-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 42799596
[4-(5-cyclohexyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 42803055
1-[4-[2-[(4-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 2563740
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42799482
[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 42803420
2-(4-chlorophenoxy)-1-[4-(2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 42799579
[4-[5-[(2S)-butan-2-yl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 93122675
(4-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42679146
[4-(2-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 42799592

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 42799534) is (3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is COCc1nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of (3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is RVXQRROISIXTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2S/c1-30-14-19-25-21(20-17-7-2-3-8-18(17)31-22(20)26-19)27-9-11-28(12-10-27)23(29)15-5-4-6-16(24)13-15/h4-6,13H,2-3,7-12,14H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 457.00 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42799534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).