methyl 4-chloro-1-benzothiophene-3-carboxylate

C10H7ClO2S — CID 76854084

IUPACmethyl 4-chloro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1csc2cccc(Cl)c12
InChIInChI=1S/C10H7ClO2S/c1-13-10(12)6-5-14-8-4-2-3-7(11)9(6)8/h2-5H,1H3
InChIKeyKEIDFCSCTYQKAA-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.34
Rot. Bonds1

About methyl 4-chloro-1-benzothiophene-3-carboxylate

methyl 4-chloro-1-benzothiophene-3-carboxylate (PubChem CID 76854084) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is methyl 4-chloro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1-benzothiophene-3-carboxylate
PubChem CID76854084
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Namemethyl 4-chloro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1csc2cccc(Cl)c12
InChIInChI=1S/C10H7ClO2S/c1-13-10(12)6-5-14-8-4-2-3-7(11)9(6)8/h2-5H,1H3
InChIKeyKEIDFCSCTYQKAA-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,6-dichloroanilino)-5-methylthiophene-3-carboxylate
CID 56999266
methyl 4-chloro-3-methoxy-1-benzothiophene-7-carboxylate
CID 57012464
methyl 2-chloro-4-deuteriobenzoate
CID 175401511
methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate
CID 57017185
2-chloro-N-[(4-chloro-1-benzothiophen-3-yl)methyl]acetamide
CID 166432160
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
methyl 3-chloro-2-cyanobenzoate
CID 55264601
methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 103172901
methyl 3-chloro-2-(3-chloropropanoyl)benzoate
CID 134648946
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-chloro-6-prop-1-en-2-ylbenzoate
CID 129080595

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 4-chloro-1-benzothiophene-3-carboxylate (CID 76854084) is methyl 4-chloro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 4-chloro-1-benzothiophene-3-carboxylate is COC(=O)c1csc2cccc(Cl)c12.
What is the InChIKey of methyl 4-chloro-1-benzothiophene-3-carboxylate?
The InChIKey is KEIDFCSCTYQKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c1-13-10(12)6-5-14-8-4-2-3-7(11)9(6)8/h2-5H,1H3.
What are the key properties of methyl 4-chloro-1-benzothiophene-3-carboxylate?
methyl 4-chloro-1-benzothiophene-3-carboxylate has a molecular weight of 226.68 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 76854084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).