6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide

C18H14BrN3O2S — CID 19289107

IUPAC6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide
SMILES[H]/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1sc(C)c(CC)c1C#N
InChIInChI=1S/C18H14BrN3O2S/c1-3-12-9(2)25-18(14(12)8-20)22-17(23)13-7-10-6-11(19)4-5-15(10)24-16(13)21/h4-7,21H,3H2,1-2H3,(H,22,23)/b21-16-
InChIKeyRABIUCSCVNBXCJ-PGMHBOJBSA-N
MW416.30 g/mol
LogP4.73
Rot. Bonds3

About 6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide

6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide (PubChem CID 19289107) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is 6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide
PubChem CID19289107
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Name6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide
SMILES[H]/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1sc(C)c(CC)c1C#N
InChIInChI=1S/C18H14BrN3O2S/c1-3-12-9(2)25-18(14(12)8-20)22-17(23)13-7-10-6-11(19)4-5-15(10)24-16(13)21/h4-7,21H,3H2,1-2H3,(H,22,23)/b21-16-
InChIKeyRABIUCSCVNBXCJ-PGMHBOJBSA-N
XLogP4.73
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17281895
6-chloro-N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-2-iminochromene-3-carboxamide
CID 19289184
6-bromo-N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]-2-oxochromene-3-carboxamide
CID 4319423
N-[3-cyano-5-(ethylcarbamoyl)-4-methylthiophen-2-yl]-7-(diethylamino)-2-iminochromene-3-carboxamide
CID 19289119
N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-3-iminobenzo[f]chromene-2-carboxamide
CID 17379748
methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19573832
6-bromo-N-(5-chloro-2-methoxyphenyl)-2-iminochromene-3-carboxamide
CID 17374434
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17174170
6-bromo-2-imino-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
CID 19574154
6-bromo-2-imino-N-(3-methoxyphenyl)chromene-3-carboxamide
CID 17373619
4-chloro-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)benzamide
CID 3294417
ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19572167

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide (CID 19289107) is 6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide is [H]/N=c1\oc2ccc(Br)cc2cc1C(=O)Nc1sc(C)c(CC)c1C#N.
What is the InChIKey of 6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide?
The InChIKey is RABIUCSCVNBXCJ-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c1-3-12-9(2)25-18(14(12)8-20)22-17(23)13-7-10-6-11(19)4-5-15(10)24-16(13)21/h4-7,21H,3H2,1-2H3,(H,22,23)/b21-16-.
What are the key properties of 6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide?
6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide has a molecular weight of 416.30 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-iminochromene-3-carboxamide is sourced from PubChem (CID 19289107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).