6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide

C20H18ClNO5S2 — CID 4891749

IUPAC6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
SMILESCc1cc2oc(C(=O)N(Cc3cccs3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl
InChIInChI=1S/C20H18ClNO5S2/c1-12-7-18-15(8-16(12)21)17(23)9-19(27-18)20(24)22(10-14-3-2-5-28-14)13-4-6-29(25,26)11-13/h2-3,5,7-9,13H,4,6,10-11H2,1H3
InChIKeyBMCGPXLZXKXYQN-UHFFFAOYSA-N
MW451.95 g/mol
LogP3.65
Rot. Bonds4

About 6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide

6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide (PubChem CID 4891749) has the molecular formula C20H18ClNO5S2 and a molecular weight of 451.95 g/mol. Its IUPAC name is 6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
PubChem CID4891749
Molecular FormulaC20H18ClNO5S2
Molecular Weight451.95 g/mol
Exact Mass451.03
IUPAC Name6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
SMILESCc1cc2oc(C(=O)N(Cc3cccs3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl
InChIInChI=1S/C20H18ClNO5S2/c1-12-7-18-15(8-16(12)21)17(23)9-19(27-18)20(24)22(10-14-3-2-5-28-14)13-4-6-29(25,26)11-13/h2-3,5,7-9,13H,4,6,10-11H2,1H3
InChIKeyBMCGPXLZXKXYQN-UHFFFAOYSA-N
XLogP3.65
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.95
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
The IUPAC name of 6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide (CID 4891749) is 6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
The canonical SMILES for 6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide is Cc1cc2oc(C(=O)N(Cc3cccs3)C3CCS(=O)(=O)C3)cc(=O)c2cc1Cl.
What is the InChIKey of 6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
The InChIKey is BMCGPXLZXKXYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5S2/c1-12-7-18-15(8-16(12)21)17(23)9-19(27-18)20(24)22(10-14-3-2-5-28-14)13-4-6-29(25,26)11-13/h2-3,5,7-9,13H,4,6,10-11H2,1H3.
What are the key properties of 6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,1-dioxothiolan-3-yl)-7-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide is sourced from PubChem (CID 4891749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).