(5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C32H37FN4O4S2 — CID 148712864

IUPAC(5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILES[H]/N=C(\NC=O)c1ccc(C(C)N2CCC3(CC2)O[C@@H](C)Cc2cc(C(=O)NCc4ccc(S(=O)CC)cc4)sc23)cc1F
InChIInChI=1S/C32H37FN4O4S2/c1-4-43(40)25-8-5-22(6-9-25)18-35-31(39)28-17-24-15-20(2)41-32(29(24)42-28)11-13-37(14-12-32)21(3)23-7-10-26(27(33)16-23)30(34)36-19-38/h5-10,16-17,19-21H,4,11-15,18H2,1-3H3,(H,35,39)(H2,34,36,38)/t20-,21?,43?/m0/s1
InChIKeyNXOIITXLJPRKRM-HNFTXJCKSA-N
MW624.80 g/mol
LogP5.03
Rot. Bonds9

About (5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

(5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 148712864) has the molecular formula C32H37FN4O4S2 and a molecular weight of 624.80 g/mol. Its IUPAC name is (5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID148712864
Molecular FormulaC32H37FN4O4S2
Molecular Weight624.80 g/mol
Exact Mass624.22
IUPAC Name(5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILES[H]/N=C(\NC=O)c1ccc(C(C)N2CCC3(CC2)O[C@@H](C)Cc2cc(C(=O)NCc4ccc(S(=O)CC)cc4)sc23)cc1F
InChIInChI=1S/C32H37FN4O4S2/c1-4-43(40)25-8-5-22(6-9-25)18-35-31(39)28-17-24-15-20(2)41-32(29(24)42-28)11-13-37(14-12-32)21(3)23-7-10-26(27(33)16-23)30(34)36-19-38/h5-10,16-17,19-21H,4,11-15,18H2,1-3H3,(H,35,39)(H2,34,36,38)/t20-,21?,43?/m0/s1
InChIKeyNXOIITXLJPRKRM-HNFTXJCKSA-N
XLogP5.03
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of (5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 148712864) is (5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for (5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for (5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is [H]/N=C(\NC=O)c1ccc(C(C)N2CCC3(CC2)O[C@@H](C)Cc2cc(C(=O)NCc4ccc(S(=O)CC)cc4)sc23)cc1F.
What is the InChIKey of (5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is NXOIITXLJPRKRM-HNFTXJCKSA-N. The full InChI is InChI=1S/C32H37FN4O4S2/c1-4-43(40)25-8-5-22(6-9-25)18-35-31(39)28-17-24-15-20(2)41-32(29(24)42-28)11-13-37(14-12-32)21(3)23-7-10-26(27(33)16-23)30(34)36-19-38/h5-10,16-17,19-21H,4,11-15,18H2,1-3H3,(H,35,39)(H2,34,36,38)/t20-,21?,43?/m0/s1.
What are the key properties of (5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
(5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 624.80 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4-ethylsulfinylphenyl)methyl]-1'-[1-[3-fluoro-4-(N-formylcarbamimidoyl)phenyl]ethyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 148712864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).