N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide

C23H25N5O3S — CID 19289119

IUPACN-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=O)Nc1sc(C(=O)NCC)c(C)c1C#N
InChIInChI=1S/C23H25N5O3S/c1-5-26-22(30)19-13(4)17(12-24)23(32-19)27-21(29)16-10-14-8-9-15(28(6-2)7-3)11-18(14)31-20(16)25/h8-11,25H,5-7H2,1-4H3,(H,26,30)(H,27,29)/b25-20-
InChIKeyKLHQMVMAPMHQFY-QQTULTPQSA-N
MW451.55 g/mol
LogP4.00
Rot. Bonds7

About N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide

N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide (PubChem CID 19289119) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide
PubChem CID19289119
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=O)Nc1sc(C(=O)NCC)c(C)c1C#N
InChIInChI=1S/C23H25N5O3S/c1-5-26-22(30)19-13(4)17(12-24)23(32-19)27-21(29)16-10-14-8-9-15(28(6-2)7-3)11-18(14)31-20(16)25/h8-11,25H,5-7H2,1-4H3,(H,26,30)(H,27,29)/b25-20-
InChIKeyKLHQMVMAPMHQFY-QQTULTPQSA-N
XLogP4.00
TPSA122.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-2-iminochromene-3-carboxamide
CID 19289184
N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide
CID 17379748
ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 19289096
N-(4-acetylphenyl)-7-(diethylamino)-2-iminochromene-3-carboxamide
CID 17373653
propan-2-yl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]thiophene-3-carboxylate
CID 19289072
6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide
CID 19289107
7-(diethylamino)-2-imino-N-[(1S)-1-(4-methylphenyl)ethyl]chromene-3-carboxamide
CID 40621529
ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572098
7-(diethylamino)-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide
CID 19289177
N-[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]-2-methylfuran-3-carboxamide
CID 3559996
2-[[7-(diethylamino)-2-iminochromen-3-yl]-(1,3-dioxoisoindol-2-yl)methylidene]propanedinitrile
CID 102054566
7-(diethylamino)-2-imino-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]chromene-3-carboxamide
CID 19289141

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide?
The IUPAC name of N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide (CID 19289119) is N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide.
What is the SMILES notation for N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide?
The canonical SMILES for N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide is [H]/N=c1\oc2cc(N(CC)CC)ccc2cc1C(=O)Nc1sc(C(=O)NCC)c(C)c1C#N.
What is the InChIKey of N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide?
The InChIKey is KLHQMVMAPMHQFY-QQTULTPQSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-5-26-22(30)19-13(4)17(12-24)23(32-19)27-21(29)16-10-14-8-9-15(28(6-2)7-3)11-18(14)31-20(16)25/h8-11,25H,5-7H2,1-4H3,(H,26,30)(H,27,29)/b25-20-.
What are the key properties of N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide?
N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide is sourced from PubChem (CID 19289119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).