3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide

C16H14ClNO3S — CID 110738310

IUPAC3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)CCCS2(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO3S/c17-13-5-1-3-12(9-13)16(19)18-14-6-7-15-11(10-14)4-2-8-22(15,20)21/h1,3,5-7,9-10H,2,4,8H2,(H,18,19)
InChIKeyYFJLEPAGPCMLPK-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.31
Rot. Bonds2

About 3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide

3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide (PubChem CID 110738310) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide
PubChem CID110738310
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)CCCS2(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClNO3S/c17-13-5-1-3-12(9-13)16(19)18-14-6-7-15-11(10-14)4-2-8-22(15,20)21/h1,3,5-7,9-10H,2,4,8H2,(H,18,19)
InChIKeyYFJLEPAGPCMLPK-UHFFFAOYSA-N
XLogP3.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)carbamothioic S-acid
CID 115169744
N-(3-cyanophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxamide
CID 110766779
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-chloro-N-(2,3-dihydro-1H-indol-5-yl)benzamide
CID 55169715
2-chloro-4-[(3-chlorobenzoyl)amino]benzoic acid
CID 28667452
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-chlorobenzamide
CID 18584172
3-chloro-N-[3-(1,1-dioxothiazinan-2-yl)phenyl]benzamide
CID 112505513
[5-[(3-chlorobenzoyl)amino]-2-methylphenyl] 3-chlorobenzoate
CID 67213098
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide?
The IUPAC name of 3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide (CID 110738310) is 3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide is O=C(Nc1ccc2c(c1)CCCS2(=O)=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide?
The InChIKey is YFJLEPAGPCMLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c17-13-5-1-3-12(9-13)16(19)18-14-6-7-15-11(10-14)4-2-8-22(15,20)21/h1,3,5-7,9-10H,2,4,8H2,(H,18,19).
What are the key properties of 3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide?
3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide has a molecular weight of 335.81 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)benzamide is sourced from PubChem (CID 110738310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).