chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane

C32H39Cl2N3OS2 — CID 144621089

IUPACchloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane
SMILESCCCCC.CCCl.O=C(Nc1ccc(Cl)c(-c2nccc3sccc23)c1)c1ccc(N2CCCCCS2)cc1
InChIInChI=1S/C25H22ClN3OS2.C5H12.C2H5Cl/c26-22-9-6-18(16-21(22)24-20-11-15-31-23(20)10-12-27-24)28-25(30)17-4-7-19(8-5-17)29-13-2-1-3-14-32-29;1-3-5-4-2;1-2-3/h4-12,15-16H,1-3,13-14H2,(H,28,30);3-5H2,1-2H3;2H2,1H3
InChIKeyHUDHFDKIKMKICH-UHFFFAOYSA-N
MW616.72 g/mol
LogP10.95
Rot. Bonds6

About chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane

chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane (PubChem CID 144621089) has the molecular formula C32H39Cl2N3OS2 and a molecular weight of 616.72 g/mol. Its IUPAC name is chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane.

Molecular Properties

Compound Namechloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane
PubChem CID144621089
Molecular FormulaC32H39Cl2N3OS2
Molecular Weight616.72 g/mol
Exact Mass615.19
IUPAC Namechloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane
SMILESCCCCC.CCCl.O=C(Nc1ccc(Cl)c(-c2nccc3sccc23)c1)c1ccc(N2CCCCCS2)cc1
InChIInChI=1S/C25H22ClN3OS2.C5H12.C2H5Cl/c26-22-9-6-18(16-21(22)24-20-11-15-31-23(20)10-12-27-24)28-25(30)17-4-7-19(8-5-17)29-13-2-1-3-14-32-29;1-3-5-4-2;1-2-3/h4-12,15-16H,1-3,13-14H2,(H,28,30);3-5H2,1-2H3;2H2,1H3
InChIKeyHUDHFDKIKMKICH-UHFFFAOYSA-N
XLogP10.95
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621649
butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide
CID 144621480
2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621463
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane
CID 144621532
N-(1,3-benzoxazol-5-yl)-4-(thiazepan-2-yl)benzamide
CID 144621535
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
N-(1,3-benzoxazol-5-yl)-4-(thiazinan-2-yl)benzamide;butane;but-1-ene
CID 144621300
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
CID 144621279
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide
CID 144621872
N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621769
N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
CID 70933654

Frequently Asked Questions

What is the IUPAC name of chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane?
The IUPAC name of chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane (CID 144621089) is chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane.
What is the SMILES notation for chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane?
The canonical SMILES for chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane is CCCCC.CCCl.O=C(Nc1ccc(Cl)c(-c2nccc3sccc23)c1)c1ccc(N2CCCCCS2)cc1.
What is the InChIKey of chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane?
The InChIKey is HUDHFDKIKMKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3OS2.C5H12.C2H5Cl/c26-22-9-6-18(16-21(22)24-20-11-15-31-23(20)10-12-27-24)28-25(30)17-4-7-19(8-5-17)29-13-2-1-3-14-32-29;1-3-5-4-2;1-2-3/h4-12,15-16H,1-3,13-14H2,(H,28,30);3-5H2,1-2H3;2H2,1H3.
What are the key properties of chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane?
chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane has a molecular weight of 616.72 g/mol, XLogP of 10.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane is sourced from PubChem (CID 144621089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).