N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane

C19H30N2O4S3 — CID 162222449

IUPACN-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane
SMILESCC(C)(C)C[C@H](NC(=O)c1ccsc1)C(=O)N1CCC[C@H]2OCC(=O)[C@H]21.S.S
InChIInChI=1S/C19H26N2O4S.2H2S/c1-19(2,3)9-13(20-17(23)12-6-8-26-11-12)18(24)21-7-4-5-15-16(21)14(22)10-25-15;;/h6,8,11,13,15-16H,4-5,7,9-10H2,1-3H3,(H,20,23);2*1H2/t13-,15+,16+;;/m0../s1
InChIKeyZUHQCVDRLQBRAC-IZQURSCRSA-N
MW446.66 g/mol
LogP2.47
Rot. Bonds4

About N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane

N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane (PubChem CID 162222449) has the molecular formula C19H30N2O4S3 and a molecular weight of 446.66 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane
PubChem CID162222449
Molecular FormulaC19H30N2O4S3
Molecular Weight446.66 g/mol
Exact Mass446.14
IUPAC NameN-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane
SMILESCC(C)(C)C[C@H](NC(=O)c1ccsc1)C(=O)N1CCC[C@H]2OCC(=O)[C@H]21.S.S
InChIInChI=1S/C19H26N2O4S.2H2S/c1-19(2,3)9-13(20-17(23)12-6-8-26-11-12)18(24)21-7-4-5-15-16(21)14(22)10-25-15;;/h6,8,11,13,15-16H,4-5,7,9-10H2,1-3H3,(H,20,23);2*1H2/t13-,15+,16+;;/m0../s1
InChIKeyZUHQCVDRLQBRAC-IZQURSCRSA-N
XLogP2.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane?
The IUPAC name of N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane (CID 162222449) is N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane.
What is the SMILES notation for N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane?
The canonical SMILES for N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane is CC(C)(C)C[C@H](NC(=O)c1ccsc1)C(=O)N1CCC[C@H]2OCC(=O)[C@H]21.S.S.
What is the InChIKey of N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane?
The InChIKey is ZUHQCVDRLQBRAC-IZQURSCRSA-N. The full InChI is InChI=1S/C19H26N2O4S.2H2S/c1-19(2,3)9-13(20-17(23)12-6-8-26-11-12)18(24)21-7-4-5-15-16(21)14(22)10-25-15;;/h6,8,11,13,15-16H,4-5,7,9-10H2,1-3H3,(H,20,23);2*1H2/t13-,15+,16+;;/m0../s1.
What are the key properties of N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane?
N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane has a molecular weight of 446.66 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]thiophene-3-carboxamide;sulfane is sourced from PubChem (CID 162222449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).