propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C14H18N6O4S2 — CID 17266498

IUPACpropan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)CSc2nnnn2C)c1C(=O)OC(C)C
InChIInChI=1S/C14H18N6O4S2/c1-6(2)24-13(23)9-7(3)10(11(15)22)26-12(9)16-8(21)5-25-14-17-18-19-20(14)4/h6H,5H2,1-4H3,(H2,15,22)(H,16,21)
InChIKeyHLJFZPYZDRIGDM-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.97
Rot. Bonds7

About propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 17266498) has the molecular formula C14H18N6O4S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID17266498
Molecular FormulaC14H18N6O4S2
Molecular Weight398.47 g/mol
Exact Mass398.08
IUPAC Namepropan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)CSc2nnnn2C)c1C(=O)OC(C)C
InChIInChI=1S/C14H18N6O4S2/c1-6(2)24-13(23)9-7(3)10(11(15)22)26-12(9)16-8(21)5-25-14-17-18-19-20(14)4/h6H,5H2,1-4H3,(H2,15,22)(H,16,21)
InChIKeyHLJFZPYZDRIGDM-UHFFFAOYSA-N
XLogP0.97
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630189
propan-2-yl 2-[[2-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19725199
propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17372687
propan-2-yl 5-carbamoyl-2-[[2-[[5-(4,5-dimethylthiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19721344
propan-2-yl 5-carbamoyl-2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19733396
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19732861
propan-2-yl 6-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4016640
methyl 5-carbamoyl-4-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17284734
propan-2-yl 5-carbamoyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19474812
propan-2-yl 5-carbamoyl-4-methyl-2-[3-(5-methylpyrazol-1-yl)propanoylamino]thiophene-3-carboxylate
CID 19569839
propan-2-yl 2-[[2-[[5-(1-benzothiophen-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19723919
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-[[4-propan-2-yl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19719817

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 17266498) is propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)CSc2nnnn2C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is HLJFZPYZDRIGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4S2/c1-6(2)24-13(23)9-7(3)10(11(15)22)26-12(9)16-8(21)5-25-14-17-18-19-20(14)4/h6H,5H2,1-4H3,(H2,15,22)(H,16,21).
What are the key properties of propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17266498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).