1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea

C20H24N2O4S2 — CID 122480722

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea
SMILESCC(CO)c1csc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C20H24N2O4S2/c1-12(10-23)15-9-18(27-11-15)28(25,26)22-20(24)21-19-16-6-2-4-13(16)8-14-5-3-7-17(14)19/h8-9,11-12,23H,2-7,10H2,1H3,(H2,21,22,24)
InChIKeyTXHKEOMYVDDITO-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.33
Rot. Bonds5

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea (PubChem CID 122480722) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea
PubChem CID122480722
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea
SMILESCC(CO)c1csc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C20H24N2O4S2/c1-12(10-23)15-9-18(27-11-15)28(25,26)22-20(24)21-19-16-6-2-4-13(16)8-14-5-3-7-17(14)19/h8-9,11-12,23H,2-7,10H2,1H3,(H2,21,22,24)
InChIKeyTXHKEOMYVDDITO-UHFFFAOYSA-N
XLogP3.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea (CID 122480722) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea is CC(CO)c1csc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea?
The InChIKey is TXHKEOMYVDDITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-12(10-23)15-9-18(27-11-15)28(25,26)22-20(24)21-19-16-6-2-4-13(16)8-14-5-3-7-17(14)19/h8-9,11-12,23H,2-7,10H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea has a molecular weight of 420.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(1-hydroxypropan-2-yl)thiophen-2-yl]sulfonylurea is sourced from PubChem (CID 122480722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).