ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate

C24H24ClN3O4S2 — CID 165130309

IUPACethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3sc(Cl)cc3SN(C)c3ccc(OCC)c(OC)c3)[nH]c2c1
InChIInChI=1S/C24H24ClN3O4S2/c1-5-31-18-10-8-15(12-19(18)30-4)28(3)34-20-13-21(25)33-22(20)23-26-16-9-7-14(11-17(16)27-23)24(29)32-6-2/h7-13H,5-6H2,1-4H3,(H,26,27)
InChIKeyCXPPYSLDSJYTLV-UHFFFAOYSA-N
MW518.06 g/mol
LogP6.67
Rot. Bonds9

About ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate

ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 165130309) has the molecular formula C24H24ClN3O4S2 and a molecular weight of 518.06 g/mol. Its IUPAC name is ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate
PubChem CID165130309
Molecular FormulaC24H24ClN3O4S2
Molecular Weight518.06 g/mol
Exact Mass517.09
IUPAC Nameethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3sc(Cl)cc3SN(C)c3ccc(OCC)c(OC)c3)[nH]c2c1
InChIInChI=1S/C24H24ClN3O4S2/c1-5-31-18-10-8-15(12-19(18)30-4)28(3)34-20-13-21(25)33-22(20)23-26-16-9-7-14(11-17(16)27-23)24(29)32-6-2/h7-13H,5-6H2,1-4H3,(H,26,27)
InChIKeyCXPPYSLDSJYTLV-UHFFFAOYSA-N
XLogP6.67
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate
CID 138618318
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 16571543
methyl 2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-3H-benzimidazole-5-carboxylate
CID 91902866
ethyl 3,4-diethoxybenzoate
CID 586407
[4-(1H-benzimidazol-2-yl)-2-ethoxyphenyl] 3-methylbenzoate
CID 168554799
2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902943
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744672
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate (CID 165130309) is ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(-c3sc(Cl)cc3SN(C)c3ccc(OCC)c(OC)c3)[nH]c2c1.
What is the InChIKey of ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is CXPPYSLDSJYTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S2/c1-5-31-18-10-8-15(12-19(18)30-4)28(3)34-20-13-21(25)33-22(20)23-26-16-9-7-14(11-17(16)27-23)24(29)32-6-2/h7-13H,5-6H2,1-4H3,(H,26,27).
What are the key properties of ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate?
ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 518.06 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-3-(4-ethoxy-3-methoxy-N-methylanilino)sulfanylthiophen-2-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 165130309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).