N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide

C23H18N4O3S — CID 17379748

IUPACN-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide
SMILES[H]/N=c1\oc2ccc3ccccc3c2cc1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N
InChIInChI=1S/C23H18N4O3S/c1-12-17(11-24)22(31-19(12)23(29)27(2)3)26-21(28)16-10-15-14-7-5-4-6-13(14)8-9-18(15)30-20(16)25/h4-10,25H,1-3H3,(H,26,28)/b25-20-
InChIKeyAXSYERURIPKGHB-QQTULTPQSA-N
MW430.49 g/mol
LogP4.26
Rot. Bonds3

About N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide

N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide (PubChem CID 17379748) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide
PubChem CID17379748
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC NameN-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide
SMILES[H]/N=c1\oc2ccc3ccccc3c2cc1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N
InChIInChI=1S/C23H18N4O3S/c1-12-17(11-24)22(31-19(12)23(29)27(2)3)26-21(28)16-10-15-14-7-5-4-6-13(14)8-9-18(15)30-20(16)25/h4-10,25H,1-3H3,(H,26,28)/b25-20-
InChIKeyAXSYERURIPKGHB-QQTULTPQSA-N
XLogP4.26
TPSA110.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-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

6-chloro-N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-2-iminochromene-3-carboxamide
CID 19289184
N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide
CID 19289119
3-imino-N-(4-propan-2-ylphenyl)benzo[f]chromene-2-carboxamide
CID 19573949
6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide
CID 19289107
methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 17281910
ethyl 4-(4-bromophenyl)-2-[(3-iminobenzo[f]chromene-2-carbonyl)amino]thiophene-3-carboxylate
CID 19289158
4-cyano-5-(2-ethylbutanoylamino)-N,N,3-trimethylthiophene-2-carboxamide
CID 10402972
methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 4511953
N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-2-methylfuran-3-carboxamide
CID 3559996
N,N-dimethylbenzo[e][1]benzofuran-2-carboxamide
CID 2990859
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 1246228
methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19573832

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide?
The IUPAC name of N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide (CID 17379748) is N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide?
The canonical SMILES for N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide is [H]/N=c1\oc2ccc3ccccc3c2cc1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C#N.
What is the InChIKey of N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide?
The InChIKey is AXSYERURIPKGHB-QQTULTPQSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-12-17(11-24)22(31-19(12)23(29)27(2)3)26-21(28)16-10-15-14-7-5-4-6-13(14)8-9-18(15)30-20(16)25/h4-10,25H,1-3H3,(H,26,28)/b25-20-.
What are the key properties of N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide?
N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 17379748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).