methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H19ClN2O4S — CID 19572092

IUPACmethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccc(Cl)cc2cc1C(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2
InChIInChI=1S/C21H19ClN2O4S/c1-10-3-5-13-16(7-10)29-20(17(13)21(26)27-2)24-19(25)14-9-11-8-12(22)4-6-15(11)28-18(14)23/h4,6,8-10,23H,3,5,7H2,1-2H3,(H,24,25)/b23-18-
InChIKeyKBJKSLZFAPMEAS-NKFKGCMQSA-N
MW430.91 g/mol
LogP4.79
Rot. Bonds3

About methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19572092) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19572092
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Namemethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES[H]/N=c1\oc2ccc(Cl)cc2cc1C(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2
InChIInChI=1S/C21H19ClN2O4S/c1-10-3-5-13-16(7-10)29-20(17(13)21(26)27-2)24-19(25)14-9-11-8-12(22)4-6-15(11)28-18(14)23/h4,6,8-10,23H,3,5,7H2,1-2H3,(H,24,25)/b23-18-
InChIKeyKBJKSLZFAPMEAS-NKFKGCMQSA-N
XLogP4.79
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572093
ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19572167
ethyl 2-[[7-(diethylamino)-2-iminochromene-3-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19572098
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide
CID 19240965
methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4302373
6-chloro-2-imino-N-[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]chromene-3-carboxamide
CID 19289178
methyl 2-[(2-bromobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4682344
methyl (6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219260
methyl 2-[(8-hydroxy-2-iminochromene-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19572131
ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17281895
methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970078
methyl (6S)-2-[(2-ethylsulfanylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7578476

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19572092) is methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is [H]/N=c1\oc2ccc(Cl)cc2cc1C(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2.
What is the InChIKey of methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KBJKSLZFAPMEAS-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-10-3-5-13-16(7-10)29-20(17(13)21(26)27-2)24-19(25)14-9-11-8-12(22)4-6-15(11)28-18(14)23/h4,6,8-10,23H,3,5,7H2,1-2H3,(H,24,25)/b23-18-.
What are the key properties of methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 430.91 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19572092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).