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

C17H19NO3S2 — CID 6620252

IUPACN-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C17H19NO3S2/c1-11(2)7-8-18-17(19)14-9-12-10-23(20,21)15-6-4-3-5-13(15)16(12)22-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyWKUDGCDNFGBXMW-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.48
Rot. Bonds4

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

N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 6620252) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID6620252
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC NameN-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCC(C)CCNC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C17H19NO3S2/c1-11(2)7-8-18-17(19)14-9-12-10-23(20,21)15-6-4-3-5-13(15)16(12)22-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyWKUDGCDNFGBXMW-UHFFFAOYSA-N
XLogP3.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 6620252) is N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is CC(C)CCNC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2.
What is the InChIKey of N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is WKUDGCDNFGBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-11(2)7-8-18-17(19)14-9-12-10-23(20,21)15-6-4-3-5-13(15)16(12)22-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 6620252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).