1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid

C27H35ClN2O7S — CID 70968173

IUPAC1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)C(=O)CSc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C23H29ClN2OS.C4H6O6/c1-23(2,3)21(27)15-28-18-7-4-16(5-8-18)14-26-22-19-11-13-25-12-10-17(19)6-9-20(22)24;5-1(3(7)8)2(6)4(9)10/h4-9,25-26H,10-15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyVCSHJSLPTAOKKC-LREBCSMRSA-N
MW567.10 g/mol
LogP3.22
Rot. Bonds9

About 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid

1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 70968173) has the molecular formula C27H35ClN2O7S and a molecular weight of 567.10 g/mol. Its IUPAC name is 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID70968173
Molecular FormulaC27H35ClN2O7S
Molecular Weight567.10 g/mol
Exact Mass566.19
IUPAC Name1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)C(=O)CSc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C23H29ClN2OS.C4H6O6/c1-23(2,3)21(27)15-28-18-7-4-16(5-8-18)14-26-22-19-11-13-25-12-10-17(19)6-9-20(22)24;5-1(3(7)8)2(6)4(9)10/h4-9,25-26H,10-15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyVCSHJSLPTAOKKC-LREBCSMRSA-N
XLogP3.22
TPSA156.19 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.10
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 70968173) is 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid is CC(C)(C)C(=O)CSc1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is VCSHJSLPTAOKKC-LREBCSMRSA-N. The full InChI is InChI=1S/C23H29ClN2OS.C4H6O6/c1-23(2,3)21(27)15-28-18-7-4-16(5-8-18)14-26-22-19-11-13-25-12-10-17(19)6-9-20(22)24;5-1(3(7)8)2(6)4(9)10/h4-9,25-26H,10-15H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid?
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 567.10 g/mol, XLogP of 3.22, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]sulfanyl-3,3-dimethylbutan-2-one;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 70968173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).