methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate

C17H19NO2S2 — CID 58869759

IUPACmethyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC1CCCSC1
InChIInChI=1S/C17H19NO2S2/c1-20-17(19)14-10-15(12-6-3-2-4-7-12)22-16(14)18-13-8-5-9-21-11-13/h2-4,6-7,10,13,18H,5,8-9,11H2,1H3
InChIKeyFIUZRORNWYNPQZ-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.51
Rot. Bonds4

About methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate

methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate (PubChem CID 58869759) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate
PubChem CID58869759
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC Namemethyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC1CCCSC1
InChIInChI=1S/C17H19NO2S2/c1-20-17(19)14-10-15(12-6-3-2-4-7-12)22-16(14)18-13-8-5-9-21-11-13/h2-4,6-7,10,13,18H,5,8-9,11H2,1H3
InChIKeyFIUZRORNWYNPQZ-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730
methyl 2-amino-5-(thian-3-ylamino)pyridine-4-carboxylate
CID 114195380
methyl 2-methyl-3-(thiolan-3-ylamino)benzoate
CID 43714402
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
methyl 2-(thian-3-ylamino)pyridine-4-carboxylate
CID 114075092
methyl 2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 40588419
methyl 2-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 40588420
methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 3263627
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1020943
methyl 2-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 1187070
2-[[2-(cyclopentylamino)acetyl]amino]-5-phenylthiophene-3-carboxamide
CID 9169110

Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate (CID 58869759) is methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC1CCCSC1.
What is the InChIKey of methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate?
The InChIKey is FIUZRORNWYNPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S2/c1-20-17(19)14-10-15(12-6-3-2-4-7-12)22-16(14)18-13-8-5-9-21-11-13/h2-4,6-7,10,13,18H,5,8-9,11H2,1H3.
What are the key properties of methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate?
methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate has a molecular weight of 333.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate is sourced from PubChem (CID 58869759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).