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

C19H14N2O3S2 — CID 46261424

IUPACN-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)-c2ccccc2SC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H14N2O3S2/c1-11-14(6-4-7-15(11)21(23)24)20-19(22)17-9-12-10-25-16-8-3-2-5-13(16)18(12)26-17/h2-9H,10H2,1H3,(H,20,22)
InChIKeyLCNPMFRKMBRXIF-UHFFFAOYSA-N
MW382.47 g/mol
LogP5.49
Rot. Bonds3

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

N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 46261424) has the molecular formula C19H14N2O3S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID46261424
Molecular FormulaC19H14N2O3S2
Molecular Weight382.47 g/mol
Exact Mass382.04
IUPAC NameN-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)-c2ccccc2SC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H14N2O3S2/c1-11-14(6-4-7-15(11)21(23)24)20-19(22)17-9-12-10-25-16-8-3-2-5-13(16)18(12)26-17/h2-9H,10H2,1H3,(H,20,22)
InChIKeyLCNPMFRKMBRXIF-UHFFFAOYSA-N
XLogP5.49
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 6623288
5-bromo-N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 1245199
N-(2-methyl-3-nitrophenyl)thiophene-2-carboxamide
CID 675560
7-chloro-N-(2-chlorophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602879
4-ethyl-N-(2-methyl-3-nitrophenyl)-5-propylthiophene-2-carboxamide
CID 9270687
N-(2-methyl-3-nitrophenyl)-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 26737790
2-hydrazinyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 107810341
(2-methyl-3-nitrophenyl)urea
CID 22416531
ethane;ethyl 4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 166137482
3-methyl-N-(2-methyl-3-nitrophenyl)-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 9395800
2-(methylamino)-N-(2-methyl-3-nitrophenyl)benzamide
CID 60706284
2,4,5-trimethyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 100709194

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 46261424) is N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)-c2ccccc2SC3)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is LCNPMFRKMBRXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S2/c1-11-14(6-4-7-15(11)21(23)24)20-19(22)17-9-12-10-25-16-8-3-2-5-13(16)18(12)26-17/h2-9H,10H2,1H3,(H,20,22).
What are the key properties of N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide?
N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 46261424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).