N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide

C20H15N3O5S — CID 2225151

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide
SMILESN#Cc1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)sc2c1CCCCC2
InChIInChI=1S/C20H15N3O5S/c21-10-15-13-4-2-1-3-5-17(13)29-19(15)22-18(24)14-9-11-8-12(23(26)27)6-7-16(11)28-20(14)25/h6-9H,1-5H2,(H,22,24)
InChIKeySCJCCJFVOLKLPH-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.16
Rot. Bonds3

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide (PubChem CID 2225151) has the molecular formula C20H15N3O5S and a molecular weight of 409.42 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide
PubChem CID2225151
Molecular FormulaC20H15N3O5S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide
SMILESN#Cc1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)sc2c1CCCCC2
InChIInChI=1S/C20H15N3O5S/c21-10-15-13-4-2-1-3-5-17(13)29-19(15)22-18(24)14-9-11-8-12(23(26)27)6-7-16(11)28-20(14)25/h6-9H,1-5H2,(H,22,24)
InChIKeySCJCCJFVOLKLPH-UHFFFAOYSA-N
XLogP4.16
TPSA126.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-cyano-4-(2,5-dimethylphenyl)thiophen-2-yl]-6-nitro-2-oxochromene-3-carboxamide
CID 2225550
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide
CID 4586615
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1246794
4-chloro-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-nitrobenzamide
CID 4286099
4-chloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-nitrobenzamide
CID 5051359
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1219676
2,5-dichloro-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-3-carboxamide
CID 4154952
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
6-nitro-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 714835

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide (CID 2225151) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide is N#Cc1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide?
The InChIKey is SCJCCJFVOLKLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O5S/c21-10-15-13-4-2-1-3-5-17(13)29-19(15)22-18(24)14-9-11-8-12(23(26)27)6-7-16(11)28-20(14)25/h6-9H,1-5H2,(H,22,24).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-6-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2225151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).