2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C26H29N3O3S — CID 142606436

IUPAC2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(c3)S(=O)CC4)cc2N=C(NC=O)C1
InChIInChI=1S/C26H29N3O3S/c1-3-10-29(11-4-2)26(31)22-13-21-8-7-19(14-23(21)28-25(16-22)27-17-30)20-6-5-18-9-12-33(32)24(18)15-20/h5-8,13-15,17H,3-4,9-12,16H2,1-2H3,(H,27,28,30)
InChIKeyKLDOQDUGJJELFP-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.23
Rot. Bonds7

About 2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 142606436) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID142606436
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(c3)S(=O)CC4)cc2N=C(NC=O)C1
InChIInChI=1S/C26H29N3O3S/c1-3-10-29(11-4-2)26(31)22-13-21-8-7-19(14-23(21)28-25(16-22)27-17-30)20-6-5-18-9-12-33(32)24(18)15-20/h5-8,13-15,17H,3-4,9-12,16H2,1-2H3,(H,27,28,30)
InChIKeyKLDOQDUGJJELFP-UHFFFAOYSA-N
XLogP4.23
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 142606436) is 2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(c3)S(=O)CC4)cc2N=C(NC=O)C1.
What is the InChIKey of 2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is KLDOQDUGJJELFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-3-10-29(11-4-2)26(31)22-13-21-8-7-19(14-23(21)28-25(16-22)27-17-30)20-6-5-18-9-12-33(32)24(18)15-20/h5-8,13-15,17H,3-4,9-12,16H2,1-2H3,(H,27,28,30).
What are the key properties of 2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-8-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 142606436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).