S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate

C28H31NO5S — CID 54262131

IUPACS-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate
SMILESCOc1ccc2c3c1OC1C(SC(=O)C=Cc4ccoc4)CCC4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C28H31NO5S/c1-32-20-6-5-19-14-22-28(31)10-8-21(35-23(30)7-4-18-9-13-33-16-18)26-27(28,24(19)25(20)34-26)11-12-29(22)15-17-2-3-17/h4-7,9,13,16-17,21-22,26,31H,2-3,8,10-12,14-15H2,1H3/t21?,22-,26?,27+,28?/m1/s1
InChIKeyREGBJADJOAIFAU-QIPFUEDFSA-N
MW493.63 g/mol
LogP4.19
Rot. Bonds6

About S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate

S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate (PubChem CID 54262131) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate.

Molecular Properties

Compound NameS-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate
PubChem CID54262131
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC NameS-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate
SMILESCOc1ccc2c3c1OC1C(SC(=O)C=Cc4ccoc4)CCC4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C28H31NO5S/c1-32-20-6-5-19-14-22-28(31)10-8-21(35-23(30)7-4-18-9-13-33-16-18)26-27(28,24(19)25(20)34-26)11-12-29(22)15-17-2-3-17/h4-7,9,13,16-17,21-22,26,31H,2-3,8,10-12,14-15H2,1H3/t21?,22-,26?,27+,28?/m1/s1
InChIKeyREGBJADJOAIFAU-QIPFUEDFSA-N
XLogP4.19
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide
CID 59934151
(E)-N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 124671146
(Z)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(trideuteriomethyl)prop-2-enamide
CID 169436790
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 118533845
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(trideuteriomethyl)prop-2-enamide;hydrochloride
CID 71750902
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-cyclopropylsulfonyl-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)prop-2-enamide
CID 139393230
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
methyl (E)-4-[[(4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate
CID 6540720
methyl (E)-4-[[(7S,7aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate
CID 6439645
methyl (E)-4-[[(4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate
CID 10343946
(4S,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-(methylamino)-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 59965599
[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 131723002

Frequently Asked Questions

What is the IUPAC name of S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate?
The IUPAC name of S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate (CID 54262131) is S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate.
What is the SMILES notation for S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate?
The canonical SMILES for S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate is COc1ccc2c3c1OC1C(SC(=O)C=Cc4ccoc4)CCC4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate?
The InChIKey is REGBJADJOAIFAU-QIPFUEDFSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-32-20-6-5-19-14-22-28(31)10-8-21(35-23(30)7-4-18-9-13-33-16-18)26-27(28,24(19)25(20)34-26)11-12-29(22)15-17-2-3-17/h4-7,9,13,16-17,21-22,26,31H,2-3,8,10-12,14-15H2,1H3/t21?,22-,26?,27+,28?/m1/s1.
What are the key properties of S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate?
S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate has a molecular weight of 493.63 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4R,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-(furan-3-yl)prop-2-enethioate is sourced from PubChem (CID 54262131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).