[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid

C15H23N3O5S2 — CID 154921194

IUPAC[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid
SMILESCc1nc(C)c(C(=O)N2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)s1.O=CO
InChIInChI=1S/C14H21N3O3S2.CH2O2/c1-8-13(21-9(2)15-8)14(18)17-5-10-11(16(3)4)7-22(19,20)12(10)6-17;2-1-3/h10-12H,5-7H2,1-4H3;1H,(H,2,3)/t10-,11+,12-;/m0./s1
InChIKeyFYVOBCOILRVOTI-XNGOQOFYSA-N
MW389.50 g/mol
LogP0.26
Rot. Bonds2

About [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid

[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid (PubChem CID 154921194) has the molecular formula C15H23N3O5S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid.

Molecular Properties

Compound Name[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid
PubChem CID154921194
Molecular FormulaC15H23N3O5S2
Molecular Weight389.50 g/mol
Exact Mass389.11
IUPAC Name[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid
SMILESCc1nc(C)c(C(=O)N2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)s1.O=CO
InChIInChI=1S/C14H21N3O3S2.CH2O2/c1-8-13(21-9(2)15-8)14(18)17-5-10-11(16(3)4)7-22(19,20)12(10)6-17;2-1-3/h10-12H,5-7H2,1-4H3;1H,(H,2,3)/t10-,11+,12-;/m0./s1
InChIKeyFYVOBCOILRVOTI-XNGOQOFYSA-N
XLogP0.26
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid?
The IUPAC name of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid (CID 154921194) is [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid.
What is the SMILES notation for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid?
The canonical SMILES for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid is Cc1nc(C)c(C(=O)N2C[C@H]3[C@H](N(C)C)CS(=O)(=O)[C@H]3C2)s1.O=CO.
What is the InChIKey of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid?
The InChIKey is FYVOBCOILRVOTI-XNGOQOFYSA-N. The full InChI is InChI=1S/C14H21N3O3S2.CH2O2/c1-8-13(21-9(2)15-8)14(18)17-5-10-11(16(3)4)7-22(19,20)12(10)6-17;2-1-3/h10-12H,5-7H2,1-4H3;1H,(H,2,3)/t10-,11+,12-;/m0./s1.
What are the key properties of [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid?
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid has a molecular weight of 389.50 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone;formic acid is sourced from PubChem (CID 154921194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).