propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate

C15H17NO3S2 — CID 903545

IUPACpropan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2cccs2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C15H17NO3S2/c1-8(2)19-15(18)12-9(3)10(4)21-14(12)16-13(17)11-6-5-7-20-11/h5-8H,1-4H3,(H,16,17)
InChIKeyJSGVQDPOHUTVCT-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.24
Rot. Bonds4

About propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate

propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 903545) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
PubChem CID903545
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Namepropan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2cccs2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C15H17NO3S2/c1-8(2)19-15(18)12-9(3)10(4)21-14(12)16-13(17)11-6-5-7-20-11/h5-8H,1-4H3,(H,16,17)
InChIKeyJSGVQDPOHUTVCT-UHFFFAOYSA-N
XLogP4.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate
CID 543159
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Diethyl 2-[(Thiophen-2-Ylacetyl)amino]-4,7-Dihydrothieno[2,3-C]pyridine-3,6(5h)-Dicarboxylate
CID 30515311
3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 53393812
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
Methyl 2-(3-phenylpropanamido)thiophene-3-carboxylate
CID 3332875
5-[(3-Ethoxycarbonyl-4-thiophen-2-yl-2-thiophenyl)amino]-5-oxopentanoic acid
CID 661072
Ethyl 5'-(acetylamino)-2,3'-bithiophene-4'-carboxylate
CID 759955
4-[(3-Ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
2-[[Oxo(thiophen-2-yl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester
CID 870240
Isopropyl 2-{[3-(2-furyl)acryloyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 897188
Ethyl 2-[[2-(diethylamino)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 1251215

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate (CID 903545) is propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate is Cc1sc(NC(=O)c2cccs2)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is JSGVQDPOHUTVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-8(2)19-15(18)12-9(3)10(4)21-14(12)16-13(17)11-6-5-7-20-11/h5-8H,1-4H3,(H,16,17).
What are the key properties of propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate?
propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,5-dimethyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 903545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).