methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate

C19H21NO4S — CID 51125904

IUPACmethyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate
SMILESCOC(=O)c1cc(OC)ccc1NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C19H21NO4S/c1-23-13-8-9-15(14(11-13)19(22)24-2)20-18(21)17-10-12-6-4-3-5-7-16(12)25-17/h8-11H,3-7H2,1-2H3,(H,20,21)
InChIKeyPICHSMBBGOHSCB-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.06
Rot. Bonds4

About methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate

methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate (PubChem CID 51125904) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate
PubChem CID51125904
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate
SMILESCOC(=O)c1cc(OC)ccc1NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C19H21NO4S/c1-23-13-8-9-15(14(11-13)19(22)24-2)20-18(21)17-10-12-6-4-3-5-7-16(12)25-17/h8-11H,3-7H2,1-2H3,(H,20,21)
InChIKeyPICHSMBBGOHSCB-UHFFFAOYSA-N
XLogP4.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate with MolForge

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Related Compounds

N-(2-amino-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63257703
N-(2,5-dimethoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 2348568
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 8714146
N'-(3-methoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441649
N'-[2-(4-methoxyphenoxy)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643149
N'-(3,5-dimethoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643157
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
methyl 5-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)thiophene-3-carboxylate
CID 19615826
2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-5-hydroxybenzoic acid
CID 61406156
N'-(2,5-dimethoxyphenyl)sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26952094
N-(2-carbamoylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 47008398
N-(2-chloro-4-hydroxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64788914

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate?
The IUPAC name of methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate (CID 51125904) is methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate?
The canonical SMILES for methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate is COC(=O)c1cc(OC)ccc1NC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate?
The InChIKey is PICHSMBBGOHSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-23-13-8-9-15(14(11-13)19(22)24-2)20-18(21)17-10-12-6-4-3-5-7-16(12)25-17/h8-11H,3-7H2,1-2H3,(H,20,21).
What are the key properties of methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate?
methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate has a molecular weight of 359.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 51125904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).