(4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid

C18H17NO3S — CID 135036498

IUPAC(4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2CC(=O)N(C2CC2)[C@@H]1c1cccs1
InChIInChI=1S/C18H17NO3S/c20-15-10-11-4-1-2-5-13(11)16(18(21)22)17(14-6-3-9-23-14)19(15)12-7-8-12/h1-6,9,12,16-17H,7-8,10H2,(H,21,22)/t16-,17+/m0/s1
InChIKeyUPOLMBPWYINXCS-DLBZAZTESA-N
MW327.40 g/mol
LogP3.20
Rot. Bonds3

About (4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid

(4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid (PubChem CID 135036498) has the molecular formula C18H17NO3S and a molecular weight of 327.40 g/mol. Its IUPAC name is (4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
PubChem CID135036498
Molecular FormulaC18H17NO3S
Molecular Weight327.40 g/mol
Exact Mass327.09
IUPAC Name(4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2CC(=O)N(C2CC2)[C@@H]1c1cccs1
InChIInChI=1S/C18H17NO3S/c20-15-10-11-4-1-2-5-13(11)16(18(21)22)17(14-6-3-9-23-14)19(15)12-7-8-12/h1-6,9,12,16-17H,7-8,10H2,(H,21,22)/t16-,17+/m0/s1
InChIKeyUPOLMBPWYINXCS-DLBZAZTESA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The IUPAC name of (4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid (CID 135036498) is (4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid.
What is the SMILES notation for (4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The canonical SMILES for (4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid is O=C(O)[C@H]1c2ccccc2CC(=O)N(C2CC2)[C@@H]1c1cccs1.
What is the InChIKey of (4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The InChIKey is UPOLMBPWYINXCS-DLBZAZTESA-N. The full InChI is InChI=1S/C18H17NO3S/c20-15-10-11-4-1-2-5-13(11)16(18(21)22)17(14-6-3-9-23-14)19(15)12-7-8-12/h1-6,9,12,16-17H,7-8,10H2,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of (4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
(4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid is sourced from PubChem (CID 135036498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).