3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid

C18H19NO5S — CID 97234084

IUPAC3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)[C@H]2C[C@H]2c2ccc(C)s2)c1OC
InChIInChI=1S/C18H19NO5S/c1-9-4-5-15(25-9)11-8-12(11)17(20)19-13-6-10(18(21)22)7-14(23-2)16(13)24-3/h4-7,11-12H,8H2,1-3H3,(H,19,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyHQGNOERYWIIAIP-NEPJUHHUSA-N
MW361.42 g/mol
LogP3.51
Rot. Bonds6

About 3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid

3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 97234084) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid
PubChem CID97234084
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)[C@H]2C[C@H]2c2ccc(C)s2)c1OC
InChIInChI=1S/C18H19NO5S/c1-9-4-5-15(25-9)11-8-12(11)17(20)19-13-6-10(18(21)22)7-14(23-2)16(13)24-3/h4-7,11-12H,8H2,1-3H3,(H,19,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyHQGNOERYWIIAIP-NEPJUHHUSA-N
XLogP3.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-methoxy-3-[[(1R,2S)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzamide
CID 95289764
3-[[2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-4,5-dimethoxybenzoic acid
CID 119214366
3,4-dimethoxy-5-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]benzoic acid
CID 75429155
3-[[2-(4-methoxyphenyl)cyclopropanecarbonyl]amino]-4-methylbenzoic acid
CID 84569190
3-[[4-(cyclopropylmethoxy)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 119214222
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214279
cis-(1R,2S)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 97071554
3,4-dimethoxy-5-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]benzoic acid
CID 119214247
3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
CID 120606615
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid (CID 97234084) is 3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid is COc1cc(C(=O)O)cc(NC(=O)[C@H]2C[C@H]2c2ccc(C)s2)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is HQGNOERYWIIAIP-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-9-4-5-15(25-9)11-8-12(11)17(20)19-13-6-10(18(21)22)7-14(23-2)16(13)24-3/h4-7,11-12H,8H2,1-3H3,(H,19,20)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of 3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid?
3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 361.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-[[(1S,2R)-2-(5-methylthiophen-2-yl)cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 97234084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).