methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C16H23N5O2S2 — CID 126756696

IUPACmethyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCCCNSN[C@H]1CC2=C(C(=O)OC)CN=C(c3nccs3)N2C1
InChIInChI=1S/C16H23N5O2S2/c1-3-4-5-19-25-20-11-8-13-12(16(22)23-2)9-18-14(21(13)10-11)15-17-6-7-24-15/h6-7,11,19-20H,3-5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyUTDXZBYKZICPRE-NSHDSACASA-N
MW381.53 g/mol
LogP1.95
Rot. Bonds8

About methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756696) has the molecular formula C16H23N5O2S2 and a molecular weight of 381.53 g/mol. Its IUPAC name is methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126756696
Molecular FormulaC16H23N5O2S2
Molecular Weight381.53 g/mol
Exact Mass381.13
IUPAC Namemethyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCCCNSN[C@H]1CC2=C(C(=O)OC)CN=C(c3nccs3)N2C1
InChIInChI=1S/C16H23N5O2S2/c1-3-4-5-19-25-20-11-8-13-12(16(22)23-2)9-18-14(21(13)10-11)15-17-6-7-24-15/h6-7,11,19-20H,3-5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyUTDXZBYKZICPRE-NSHDSACASA-N
XLogP1.95
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756696) is methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCCCNSN[C@H]1CC2=C(C(=O)OC)CN=C(c3nccs3)N2C1.
What is the InChIKey of methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is UTDXZBYKZICPRE-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N5O2S2/c1-3-4-5-19-25-20-11-8-13-12(16(22)23-2)9-18-14(21(13)10-11)15-17-6-7-24-15/h6-7,11,19-20H,3-5,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 381.53 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(butylaminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).