(3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone

C19H21ClN2O3S — CID 137338195

IUPAC(3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)c3cccs3)CC2)cc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-2-25-16-7-6-14(13-15(16)20)18(23)21-8-4-9-22(11-10-21)19(24)17-5-3-12-26-17/h3,5-7,12-13H,2,4,8-11H2,1H3
InChIKeyPRRCYTQNHBYPBY-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.79
Rot. Bonds4

About (3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone

(3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 137338195) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is (3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID137338195
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name(3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)c3cccs3)CC2)cc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-2-25-16-7-6-14(13-15(16)20)18(23)21-8-4-9-22(11-10-21)19(24)17-5-3-12-26-17/h3,5-7,12-13H,2,4,8-11H2,1H3
InChIKeyPRRCYTQNHBYPBY-UHFFFAOYSA-N
XLogP3.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate
CID 110803291
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546420
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110801945
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 108535595
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 108546186
(3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804844
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
[4-chloro-3-(trifluoromethyl)phenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 86780452
N-[3-[(3-chloro-4-ethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 1164621
(4-ethoxy-3-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801509
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 137338195) is (3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone is CCOc1ccc(C(=O)N2CCCN(C(=O)c3cccs3)CC2)cc1Cl.
What is the InChIKey of (3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PRRCYTQNHBYPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-2-25-16-7-6-14(13-15(16)20)18(23)21-8-4-9-22(11-10-21)19(24)17-5-3-12-26-17/h3,5-7,12-13H,2,4,8-11H2,1H3.
What are the key properties of (3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 392.91 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethoxyphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 137338195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).