(5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C16H15ClN2O3S2 — CID 90632699

IUPAC(5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H15ClN2O3S2/c17-11-3-4-13(19(21)22)12(10-11)16(20)18-6-5-15(24-9-7-18)14-2-1-8-23-14/h1-4,8,10,15H,5-7,9H2
InChIKeyGKLAHQXNJANOFL-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.63
Rot. Bonds3

About (5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

(5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632699) has the molecular formula C16H15ClN2O3S2 and a molecular weight of 382.89 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632699
Molecular FormulaC16H15ClN2O3S2
Molecular Weight382.89 g/mol
Exact Mass382.02
IUPAC Name(5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H15ClN2O3S2/c17-11-3-4-13(19(21)22)12(10-11)16(20)18-6-5-15(24-9-7-18)14-2-1-8-23-14/h1-4,8,10,15H,5-7,9H2
InChIKeyGKLAHQXNJANOFL-UHFFFAOYSA-N
XLogP4.63
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-chloro-2-nitrophenyl)methanone
CID 90630640
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(2-chloro-6-fluorophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632691
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632699) is (5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCSC(c2cccs2)CC1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is GKLAHQXNJANOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S2/c17-11-3-4-13(19(21)22)12(10-11)16(20)18-6-5-15(24-9-7-18)14-2-1-8-23-14/h1-4,8,10,15H,5-7,9H2.
What are the key properties of (5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
(5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 382.89 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).