N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

C19H14ClNO3S2 — CID 45489317

IUPACN-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1cccc(Cl)c1
InChIInChI=1S/C19H14ClNO3S2/c1-21(14-6-4-5-13(20)10-14)19(22)16-9-12-11-26(23,24)17-8-3-2-7-15(17)18(12)25-16/h2-10H,11H2,1H3
InChIKeyPKCMNBWQVQCYKC-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.63
Rot. Bonds2

About N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 45489317) has the molecular formula C19H14ClNO3S2 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID45489317
Molecular FormulaC19H14ClNO3S2
Molecular Weight403.91 g/mol
Exact Mass403.01
IUPAC NameN-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1cccc(Cl)c1
InChIInChI=1S/C19H14ClNO3S2/c1-21(14-6-4-5-13(20)10-14)19(22)16-9-12-11-26(23,24)17-8-3-2-7-15(17)18(12)25-16/h2-10H,11H2,1H3
InChIKeyPKCMNBWQVQCYKC-UHFFFAOYSA-N
XLogP4.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 45489317) is N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is CN(C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is PKCMNBWQVQCYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3S2/c1-21(14-6-4-5-13(20)10-14)19(22)16-9-12-11-26(23,24)17-8-3-2-7-15(17)18(12)25-16/h2-10H,11H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-methyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 45489317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).