methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate

C20H19N3O6S — CID 17281910

IUPACmethyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILES[H]/N=c1\oc2c(O)cccc2cc1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC
InChIInChI=1S/C20H19N3O6S/c1-9-13(20(27)28-4)18(30-15(9)19(26)23(2)3)22-17(25)11-8-10-6-5-7-12(24)14(10)29-16(11)21/h5-8,21,24H,1-4H3,(H,22,25)/b21-16-
InChIKeyHSJOMILZLYPZRA-PGMHBOJBSA-N
MW429.45 g/mol
LogP2.73
Rot. Bonds4

About methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 17281910) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID17281910
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Namemethyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
SMILES[H]/N=c1\oc2c(O)cccc2cc1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC
InChIInChI=1S/C20H19N3O6S/c1-9-13(20(27)28-4)18(30-15(9)19(26)23(2)3)22-17(25)11-8-10-6-5-7-12(24)14(10)29-16(11)21/h5-8,21,24H,1-4H3,(H,22,25)/b21-16-
InChIKeyHSJOMILZLYPZRA-PGMHBOJBSA-N
XLogP2.73
TPSA132.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 19572105
ethyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 17281894
methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19572131
methyl 5-carbamoyl-2-[(2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 4511953
methyl 5-ethyl-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 19572236
methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572093
methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
8-hydroxy-2-imino-N-(3-methoxyphenyl)chromene-3-carboxamide
CID 19573969
8-hydroxy-2-imino-N-(2,4,6-trimethylphenyl)chromene-3-carboxamide
CID 19288997
methyl 2-[(2-imino-8-methoxychromene-3-carbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19572171
8-hydroxy-N-[4-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]butyl]-2-iminochromene-3-carboxamide
CID 46237292
6-chloro-N-[3-cyano-5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]-2-iminochromene-3-carboxamide
CID 19289184

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate (CID 17281910) is methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate is [H]/N=c1\oc2c(O)cccc2cc1C(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is HSJOMILZLYPZRA-PGMHBOJBSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-9-13(20(27)28-4)18(30-15(9)19(26)23(2)3)22-17(25)11-8-10-6-5-7-12(24)14(10)29-16(11)21/h5-8,21,24H,1-4H3,(H,22,25)/b21-16-.
What are the key properties of methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17281910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).