(3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide

C14H21N3O3S2 — CID 166262360

IUPAC(3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide
SMILESCC(C)c1csc(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@]3(C)C2)n1
InChIInChI=1S/C14H21N3O3S2/c1-9(2)11-5-21-12(15-11)16-13(18)17-4-10-6-22(19,20)8-14(10,3)7-17/h5,9-10H,4,6-8H2,1-3H3,(H,15,16,18)/t10-,14+/m1/s1
InChIKeyHCHSMEKDPUALLZ-YGRLFVJLSA-N
MW343.47 g/mol
LogP2.16
Rot. Bonds2

About (3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide

(3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide (PubChem CID 166262360) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide
PubChem CID166262360
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC Name(3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide
SMILESCC(C)c1csc(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@]3(C)C2)n1
InChIInChI=1S/C14H21N3O3S2/c1-9(2)11-5-21-12(15-11)16-13(18)17-4-10-6-22(19,20)8-14(10,3)7-17/h5,9-10H,4,6-8H2,1-3H3,(H,15,16,18)/t10-,14+/m1/s1
InChIKeyHCHSMEKDPUALLZ-YGRLFVJLSA-N
XLogP2.16
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide (CID 166262360) is (3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide is CC(C)c1csc(NC(=O)N2C[C@@H]3CS(=O)(=O)C[C@]3(C)C2)n1.
What is the InChIKey of (3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide?
The InChIKey is HCHSMEKDPUALLZ-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c1-9(2)11-5-21-12(15-11)16-13(18)17-4-10-6-22(19,20)8-14(10,3)7-17/h5,9-10H,4,6-8H2,1-3H3,(H,15,16,18)/t10-,14+/m1/s1.
What are the key properties of (3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide?
(3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-methyl-2,2-dioxo-N-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4,6,6a-tetrahydro-1H-thieno[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 166262360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).