methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate

C18H15N3O5S — CID 4511953

IUPACmethyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccccc2cc1C(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC
InChIInChI=1S/C18H15N3O5S/c1-8-12(18(24)25-2)17(27-13(8)14(19)22)21-16(23)10-7-9-5-3-4-6-11(9)26-15(10)20/h3-7,20H,1-2H3,(H2,19,22)(H,21,23)/b20-15-
InChIKeyYQFKHRKUILMKFW-HKWRFOASSA-N
MW385.40 g/mol
LogP2.42
Rot. Bonds4

About methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate

methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 4511953) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID4511953
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Namemethyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccccc2cc1C(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC
InChIInChI=1S/C18H15N3O5S/c1-8-12(18(24)25-2)17(27-13(8)14(19)22)21-16(23)10-7-9-5-3-4-6-11(9)26-15(10)20/h3-7,20H,1-2H3,(H2,19,22)(H,21,23)/b20-15-
InChIKeyYQFKHRKUILMKFW-HKWRFOASSA-N
XLogP2.42
TPSA135.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 17281910
methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 19572105
methyl 4-methyl-2-[(2-oxochromene-3-carbonyl)amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 5011081
methyl 2-iminochromene-3-carboxylate
CID 12862902
ethyl 2-[(2-iminochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572149
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 17281894
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 1188253
methyl 5-benzyl-2-[(6-bromo-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19573832
methyl 5-carbamoyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225568
methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19572131

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate (CID 4511953) is methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate is [H]/N=c1\oc2ccccc2cc1C(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is YQFKHRKUILMKFW-HKWRFOASSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-8-12(18(24)25-2)17(27-13(8)14(19)22)21-16(23)10-7-9-5-3-4-6-11(9)26-15(10)20/h3-7,20H,1-2H3,(H2,19,22)(H,21,23)/b20-15-.
What are the key properties of methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4511953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).