1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C25H26N2O5S — CID 158709425

IUPAC1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCc1cc2oc(=O)cc(C)c2cc1CS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C25H26N2O5S/c1-14-9-22-21(15(2)10-23(28)32-22)12-18(14)13-33(30,31)27-25(29)26-24-19-7-3-5-16(19)11-17-6-4-8-20(17)24/h9-12H,3-8,13H2,1-2H3,(H2,26,27,29)
InChIKeyIINOCVQGFGQRCM-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.04
Rot. Bonds4

About 1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 158709425) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID158709425
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCc1cc2oc(=O)cc(C)c2cc1CS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C25H26N2O5S/c1-14-9-22-21(15(2)10-23(28)32-22)12-18(14)13-33(30,31)27-25(29)26-24-19-7-3-5-16(19)11-17-6-4-8-20(17)24/h9-12H,3-8,13H2,1-2H3,(H2,26,27,29)
InChIKeyIINOCVQGFGQRCM-UHFFFAOYSA-N
XLogP4.04
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-(2,5-dimethyltriazol-4-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 164724230
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea
CID 158937407
CID 175753214
CID 175753214
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 158709425) is 1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is Cc1cc2oc(=O)cc(C)c2cc1CS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is IINOCVQGFGQRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-14-9-22-21(15(2)10-23(28)32-22)12-18(14)13-33(30,31)27-25(29)26-24-19-7-3-5-16(19)11-17-6-4-8-20(17)24/h9-12H,3-8,13H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 466.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,7-dimethyl-2-oxochromen-6-yl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 158709425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).