N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide

C22H24N2O4S2 — CID 59791740

IUPACN-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide
SMILESO=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@@H]2OCC(=O)[C@@H]21)c1ccsc1
InChIInChI=1S/C22H24N2O4S2/c25-18-11-28-19-7-4-9-24(20(18)19)22(27)17(23-21(26)16-8-10-29-13-16)14-30-12-15-5-2-1-3-6-15/h1-3,5-6,8,10,13,17,19-20H,4,7,9,11-12,14H2,(H,23,26)/t17-,19-,20-/m0/s1
InChIKeyUWGJTIWOLDKWOK-IHPCNDPISA-N
MW444.58 g/mol
LogP2.74
Rot. Bonds7

About N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide

N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide (PubChem CID 59791740) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide
PubChem CID59791740
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC NameN-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide
SMILESO=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@@H]2OCC(=O)[C@@H]21)c1ccsc1
InChIInChI=1S/C22H24N2O4S2/c25-18-11-28-19-7-4-9-24(20(18)19)22(27)17(23-21(26)16-8-10-29-13-16)14-30-12-15-5-2-1-3-6-15/h1-3,5-6,8,10,13,17,19-20H,4,7,9,11-12,14H2,(H,23,26)/t17-,19-,20-/m0/s1
InChIKeyUWGJTIWOLDKWOK-IHPCNDPISA-N
XLogP2.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide (CID 59791740) is N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide is O=C(N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@@H]2OCC(=O)[C@@H]21)c1ccsc1.
What is the InChIKey of N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide?
The InChIKey is UWGJTIWOLDKWOK-IHPCNDPISA-N. The full InChI is InChI=1S/C22H24N2O4S2/c25-18-11-28-19-7-4-9-24(20(18)19)22(27)17(23-21(26)16-8-10-29-13-16)14-30-12-15-5-2-1-3-6-15/h1-3,5-6,8,10,13,17,19-20H,4,7,9,11-12,14H2,(H,23,26)/t17-,19-,20-/m0/s1.
What are the key properties of N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide?
N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-benzylsulfanyl-1-oxopropan-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 59791740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).