N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide

C20H19NO5S2 — CID 35342430

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)N(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C20H19NO5S2/c1-13-4-5-18-16(9-13)17(22)10-19(26-18)20(23)21(11-15-3-2-7-27-15)14-6-8-28(24,25)12-14/h2-5,7,9-10,14H,6,8,11-12H2,1H3/t14-/m1/s1
InChIKeyMKAFQZFJOIKBRP-CQSZACIVSA-N
MW417.51 g/mol
LogP2.99
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide (PubChem CID 35342430) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
PubChem CID35342430
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
SMILESCc1ccc2oc(C(=O)N(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1
InChIInChI=1S/C20H19NO5S2/c1-13-4-5-18-16(9-13)17(22)10-19(26-18)20(23)21(11-15-3-2-7-27-15)14-6-8-28(24,25)12-14/h2-5,7,9-10,14H,6,8,11-12H2,1H3/t14-/m1/s1
InChIKeyMKAFQZFJOIKBRP-CQSZACIVSA-N
XLogP2.99
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide with MolForge

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Related Compounds

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]-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 26818975
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818832
N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818842
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818851
N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-oxochromene-2-carboxamide
CID 23605558
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40871452
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 40775927
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40851076
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40870902
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 35044024
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide (CID 35342430) is N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide is Cc1ccc2oc(C(=O)N(Cc3cccs3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
The InChIKey is MKAFQZFJOIKBRP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-13-4-5-18-16(9-13)17(22)10-19(26-18)20(23)21(11-15-3-2-7-27-15)14-6-8-28(24,25)12-14/h2-5,7,9-10,14H,6,8,11-12H2,1H3/t14-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxo-N-(thiophen-2-ylmethyl)chromene-2-carboxamide is sourced from PubChem (CID 35342430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).