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

C19H14N2O4S — CID 12004789

IUPACN-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)-c2ccccc2OC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H14N2O4S/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)
InChIKeyGYKZBSNPFPOHPQ-UHFFFAOYSA-N
MW366.40 g/mol
LogP4.78
Rot. Bonds3

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

N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide (PubChem CID 12004789) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide
PubChem CID12004789
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC NameN-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide
SMILESCc1c(NC(=O)c2cc3c(s2)-c2ccccc2OC3)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H14N2O4S/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)
InChIKeyGYKZBSNPFPOHPQ-UHFFFAOYSA-N
XLogP4.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide (CID 12004789) is N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide is Cc1c(NC(=O)c2cc3c(s2)-c2ccccc2OC3)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide?
The InChIKey is GYKZBSNPFPOHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/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]chromene-2-carboxamide?
N-(2-methyl-3-nitrophenyl)-4H-thieno[3,2-c]chromene-2-carboxamide has a molecular weight of 366.40 g/mol, XLogP of 4.78, 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]chromene-2-carboxamide is sourced from PubChem (CID 12004789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).