(5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol

C23H24ClNO4S2 — CID 11712672

IUPAC(5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(C(O)c3ccc(Cl)s3)cc1)CCN(C)CC2
InChIInChI=1S/C23H24ClNO4S2/c1-25-11-9-16-13-19(29-2)21(14-17(16)10-12-25)31(27,28)18-5-3-15(4-6-18)23(26)20-7-8-22(24)30-20/h3-8,13-14,23,26H,9-12H2,1-2H3
InChIKeyNJGLYCJKFFNXTG-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.36
Rot. Bonds5

About (5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol

(5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol (PubChem CID 11712672) has the molecular formula C23H24ClNO4S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
PubChem CID11712672
Molecular FormulaC23H24ClNO4S2
Molecular Weight478.04 g/mol
Exact Mass477.08
IUPAC Name(5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(C(O)c3ccc(Cl)s3)cc1)CCN(C)CC2
InChIInChI=1S/C23H24ClNO4S2/c1-25-11-9-16-13-19(29-2)21(14-17(16)10-12-25)31(27,28)18-5-3-15(4-6-18)23(26)20-7-8-22(24)30-20/h3-8,13-14,23,26H,9-12H2,1-2H3
InChIKeyNJGLYCJKFFNXTG-UHFFFAOYSA-N
XLogP4.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
The IUPAC name of (5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol (CID 11712672) is (5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
The canonical SMILES for (5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol is COc1cc2c(cc1S(=O)(=O)c1ccc(C(O)c3ccc(Cl)s3)cc1)CCN(C)CC2.
What is the InChIKey of (5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
The InChIKey is NJGLYCJKFFNXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4S2/c1-25-11-9-16-13-19(29-2)21(14-17(16)10-12-25)31(27,28)18-5-3-15(4-6-18)23(26)20-7-8-22(24)30-20/h3-8,13-14,23,26H,9-12H2,1-2H3.
What are the key properties of (5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol?
(5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol has a molecular weight of 478.04 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[4-[(8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)sulfonyl]phenyl]methanol is sourced from PubChem (CID 11712672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).