N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide

C19H17NO5S2 — CID 26818975

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
SMILESO=C(c1cc(=O)c2ccccc2o1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H17NO5S2/c21-16-10-18(25-17-6-2-1-5-15(16)17)19(22)20(11-14-4-3-8-26-14)13-7-9-27(23,24)12-13/h1-6,8,10,13H,7,9,11-12H2/t13-/m0/s1
InChIKeyHWQUATAZVLWZBL-ZDUSSCGKSA-N
MW403.48 g/mol
LogP2.68
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide (PubChem CID 26818975) has the molecular formula C19H17NO5S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
PubChem CID26818975
Molecular FormulaC19H17NO5S2
Molecular Weight403.48 g/mol
Exact Mass403.05
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
SMILESO=C(c1cc(=O)c2ccccc2o1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H17NO5S2/c21-16-10-18(25-17-6-2-1-5-15(16)17)19(22)20(11-14-4-3-8-26-14)13-7-9-27(23,24)12-13/h1-6,8,10,13H,7,9,11-12H2/t13-/m0/s1
InChIKeyHWQUATAZVLWZBL-ZDUSSCGKSA-N
XLogP2.68
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 35342430
6-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 40871455
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 26818977
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818832
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)naphthalene-1-carboxamide
CID 3366243
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 40775927
N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818842
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40870902
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 7897272
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40871452

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide (CID 26818975) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide is O=C(c1cc(=O)c2ccccc2o1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
The InChIKey is HWQUATAZVLWZBL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17NO5S2/c21-16-10-18(25-17-6-2-1-5-15(16)17)19(22)20(11-14-4-3-8-26-14)13-7-9-27(23,24)12-13/h1-6,8,10,13H,7,9,11-12H2/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide is sourced from PubChem (CID 26818975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).