2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C16H18ClN3O2S — CID 110816949

IUPAC2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)s1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C16H18ClN3O2S/c17-14-5-4-12(23-14)11-15(21)19-7-2-8-20(10-9-19)16(22)13-3-1-6-18-13/h1,3-6,18H,2,7-11H2
InChIKeyLPMPMKUCQYNFLN-UHFFFAOYSA-N
MW351.86 g/mol
LogP2.65
Rot. Bonds3

About 2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110816949) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110816949
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)s1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C16H18ClN3O2S/c17-14-5-4-12(23-14)11-15(21)19-7-2-8-20(10-9-19)16(22)13-3-1-6-18-13/h1,3-6,18H,2,7-11H2
InChIKeyLPMPMKUCQYNFLN-UHFFFAOYSA-N
XLogP2.65
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809768
2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 110806581
2-(5-chlorothiophen-2-yl)-1-piperazin-1-ylethanone
CID 82130418
N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813839
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
4-[2-(5-chlorothiophen-2-yl)acetyl]-N-cyclopentyl-1,4-diazepane-1-carboxamide
CID 110813840
4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813837
1-(azetidin-1-yl)-3-(5-chlorothiophen-2-yl)propan-1-one
CID 60559847
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
2-(2-methyl-1H-indol-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816958
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110807785
(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809203

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110816949) is 2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccc(Cl)s1)N1CCCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is LPMPMKUCQYNFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c17-14-5-4-12(23-14)11-15(21)19-7-2-8-20(10-9-19)16(22)13-3-1-6-18-13/h1,3-6,18H,2,7-11H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 351.86 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110816949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).