2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C28H26N4O3S2 — CID 42799989

IUPAC2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(-c3ccco3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C28H26N4O3S2/c33-37(34,21-12-11-19-6-1-2-7-20(19)18-21)32-15-13-31(14-16-32)27-25-22-8-3-4-10-24(22)36-28(25)30-26(29-27)23-9-5-17-35-23/h1-2,5-7,9,11-12,17-18H,3-4,8,10,13-16H2
InChIKeyOSVWLIUVBLRXEA-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.49
Rot. Bonds4

About 2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 42799989) has the molecular formula C28H26N4O3S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID42799989
Molecular FormulaC28H26N4O3S2
Molecular Weight530.68 g/mol
Exact Mass530.14
IUPAC Name2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(-c3ccco3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C28H26N4O3S2/c33-37(34,21-12-11-19-6-1-2-7-20(19)18-21)32-15-13-31(14-16-32)27-25-22-8-3-4-10-24(22)36-28(25)30-26(29-27)23-9-5-17-35-23/h1-2,5-7,9,11-12,17-18H,3-4,8,10,13-16H2
InChIKeyOSVWLIUVBLRXEA-UHFFFAOYSA-N
XLogP5.49
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234983
cyclohexyl-[4-[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42799469
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2132522
2-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800036
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1323640
7-methyl-2-(2-methylpropyl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 42800054
12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 46817485
10-methyl-12-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 55347003
[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 62699662
2-(furan-2-yl)-6-methyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazoline
CID 83277241
[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 1434984
10-methyl-12-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 18777439

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 42799989) is 2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(-c3ccco3)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is OSVWLIUVBLRXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S2/c33-37(34,21-12-11-19-6-1-2-7-20(19)18-21)32-15-13-31(14-16-32)27-25-22-8-3-4-10-24(22)36-28(25)30-26(29-27)23-9-5-17-35-23/h1-2,5-7,9,11-12,17-18H,3-4,8,10,13-16H2.
What are the key properties of 2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 530.68 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 42799989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).