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

C16H17N3O5S — CID 7475072

IUPACN-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCCC2
InChIInChI=1S/C16H17N3O5S/c1-17-15(21)13-9-5-3-2-4-6-11(9)25-16(13)18-14(20)10-7-8-12(24-10)19(22)23/h7-8H,2-6H2,1H3,(H,17,21)(H,18,20)
InChIKeySDQJGKSVQOPONZ-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.13
Rot. Bonds4

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

N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 7475072) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID7475072
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC NameN-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCCC2
InChIInChI=1S/C16H17N3O5S/c1-17-15(21)13-9-5-3-2-4-6-11(9)25-16(13)18-14(20)10-7-8-12(24-10)19(22)23/h7-8H,2-6H2,1H3,(H,17,21)(H,18,20)
InChIKeySDQJGKSVQOPONZ-UHFFFAOYSA-N
XLogP3.13
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(methylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide
CID 7474996
methyl 6-methyl-2-[(5-nitrofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4994498
methyl 2-[(5-nitrofuran-2-carbonyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7136073
ethyl 2-[(5-nitrofuran-2-carbonyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7095654
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077
2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 7475114
N-methyl-2-[(2-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 745132
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
N-methyl-2-[(4-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1157522
propan-2-yl 2-[(5-bromofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3111267
2-[(3,5-dichlorobenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7474983
2-[(5-bromothiophene-2-carbonyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7474997

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide (CID 7475072) is N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide is CNC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCCCC2.
What is the InChIKey of N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is SDQJGKSVQOPONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-17-15(21)13-9-5-3-2-4-6-11(9)25-16(13)18-14(20)10-7-8-12(24-10)19(22)23/h7-8H,2-6H2,1H3,(H,17,21)(H,18,20).
What are the key properties of N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide?
N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 7475072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).