3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid

C18H19NO4S — CID 167932760

IUPAC3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)NC2(c3ccccc3)CCCOC2)sc1C(=O)O
InChIInChI=1S/C18H19NO4S/c1-12-10-14(24-15(12)17(21)22)16(20)19-18(8-5-9-23-11-18)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyLGSZJAVCBGMCLH-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.19
Rot. Bonds4

About 3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid

3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid (PubChem CID 167932760) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid
PubChem CID167932760
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid
SMILESCc1cc(C(=O)NC2(c3ccccc3)CCCOC2)sc1C(=O)O
InChIInChI=1S/C18H19NO4S/c1-12-10-14(24-15(12)17(21)22)16(20)19-18(8-5-9-23-11-18)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyLGSZJAVCBGMCLH-UHFFFAOYSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-N-(3-phenyloxan-3-yl)pyrazole-3-carboxamide
CID 166300928
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CID 154847774
2-(dimethylamino)-4-methyl-N-(3-phenyloxetan-3-yl)-1,3-thiazole-5-carboxamide
CID 138021751
N-(4-phenyloxan-4-yl)furan-3-carboxamide
CID 110466381
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 71898998
3-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 64888611
(5-chloro-4-methylthiophen-2-yl)-(1-phenylcyclopropyl)methanone
CID 102763056
4-fluoro-N-(3-phenyloxetan-3-yl)benzamide
CID 139015652
4-amino-3-methyl-N-(1-phenylcyclopropyl)benzamide
CID 110464061
3-methoxy-N-(1-phenylcyclobutyl)benzamide
CID 51273020
N-[2-methyl-5-[(1-phenylcyclobutyl)carbamoyl]phenyl]furan-2-carboxamide
CID 51273057
[3-(4-bromophenyl)oxolan-3-yl]carbamic acid
CID 130407616

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid (CID 167932760) is 3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid is Cc1cc(C(=O)NC2(c3ccccc3)CCCOC2)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is LGSZJAVCBGMCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12-10-14(24-15(12)17(21)22)16(20)19-18(8-5-9-23-11-18)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid?
3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-phenyloxan-3-yl)carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 167932760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).