[7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

C18H23N3O3S — CID 156605978

IUPAC[7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OCC1(CO)CN(c3nnc(C(C)C)s3)CC21
InChIInChI=1S/C18H23N3O3S/c1-11(2)16-19-20-17(25-16)21-7-14-13-5-4-12(23-3)6-15(13)24-10-18(14,8-21)9-22/h4-6,11,14,22H,7-10H2,1-3H3
InChIKeyRBGDTZDNDVCMOR-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.64
Rot. Bonds4

About [7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol

[7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 156605978) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is [7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
PubChem CID156605978
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name[7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
SMILESCOc1ccc2c(c1)OCC1(CO)CN(c3nnc(C(C)C)s3)CC21
InChIInChI=1S/C18H23N3O3S/c1-11(2)16-19-20-17(25-16)21-7-14-13-5-4-12(23-3)6-15(13)24-10-18(14,8-21)9-22/h4-6,11,14,22H,7-10H2,1-3H3
InChIKeyRBGDTZDNDVCMOR-UHFFFAOYSA-N
XLogP2.64
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Related Compounds

[7-methoxy-2-(2-phenoxyethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 156606822
[(3aS,9bS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72905415
[(3aS,9bS)-2-(1H-imidazol-5-ylmethyl)-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72878196
[(3aS,9bS)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72932199
(3aR,6aS)-3a-(methoxymethyl)-5-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162628157
7-methoxy-2-[(4-methoxyphenyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 156604888
[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]methanol
CID 67361681
(3aR,9bR)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-7-methoxy-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72927583
(1R,18S)-20-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-12,23-dioxa-3,20-diazapentacyclo[11.8.3.17,11.01,18.017,24]pentacosa-7(25),8,10,13,15,17(24)-hexaen-4-one
CID 155492260
6-methoxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096800
[(3aS,9bS)-2-cyclohexyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol
CID 72936985
3,6-dimethoxy-9-propan-2-yl-9H-xanthene
CID 71740305

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol (CID 156605978) is [7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is COc1ccc2c(c1)OCC1(CO)CN(c3nnc(C(C)C)s3)CC21.
What is the InChIKey of [7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is RBGDTZDNDVCMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-11(2)16-19-20-17(25-16)21-7-14-13-5-4-12(23-3)6-15(13)24-10-18(14,8-21)9-22/h4-6,11,14,22H,7-10H2,1-3H3.
What are the key properties of [7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol?
[7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 361.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 156605978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).