methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

About methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 31013388) has the molecular formula C19H24N4O4S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name	methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID	31013388
Molecular Formula	C19H24N4O4S2
Molecular Weight	436.56 g/mol
Exact Mass	436.12
IUPAC Name	methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILES	CCC(=O)N(c1nnc(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)s1)C1CC1
InChI	InChI=1S/C19H24N4O4S2/c1-6-13(24)23(12-7-8-12)18-21-22-19(29-18)28-11(4)16(25)15-9(2)14(10(3)20-15)17(26)27-5/h11-12,20H,6-8H2,1-5H3/t11-/m0/s1
InChIKey	FHCLPNLLBHGEBN-NSHDSACASA-N
XLogP	3.54
TPSA	105.25 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 31013388) is methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCC(=O)N(c1nnc(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)s1)C1CC1.

What is the InChIKey of methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is FHCLPNLLBHGEBN-NSHDSACASA-N. The full InChI is InChI=1S/C19H24N4O4S2/c1-6-13(24)23(12-7-8-12)18-21-22-19(29-18)28-11(4)16(25)15-9(2)14(10(3)20-15)17(26)27-5/h11-12,20H,6-8H2,1-5H3/t11-/m0/s1.

What are the key properties of methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(2S)-2-[[5-[cyclopropyl(propanoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 31013388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).