(1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C18H17NO3S — CID 129232380

IUPAC(1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCc1ccccc1SNc1ccc2c(c1C(=O)O)OC[C@@H]1CC21
InChIInChI=1S/C18H17NO3S/c1-10-4-2-3-5-15(10)23-19-14-7-6-12-13-8-11(13)9-22-17(12)16(14)18(20)21/h2-7,11,13,19H,8-9H2,1H3,(H,20,21)/t11-,13?/m0/s1
InChIKeyLKUARXBDQJDGOR-AMGKYWFPSA-N
MW327.40 g/mol
LogP4.31
Rot. Bonds4

About (1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

(1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 129232380) has the molecular formula C18H17NO3S and a molecular weight of 327.40 g/mol. Its IUPAC name is (1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

Compound Name(1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
PubChem CID129232380
Molecular FormulaC18H17NO3S
Molecular Weight327.40 g/mol
Exact Mass327.09
IUPAC Name(1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCc1ccccc1SNc1ccc2c(c1C(=O)O)OC[C@@H]1CC21
InChIInChI=1S/C18H17NO3S/c1-10-4-2-3-5-15(10)23-19-14-7-6-12-13-8-11(13)9-22-17(12)16(14)18(20)21/h2-7,11,13,19H,8-9H2,1H3,(H,20,21)/t11-,13?/m0/s1
InChIKeyLKUARXBDQJDGOR-AMGKYWFPSA-N
XLogP4.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 90071993
1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 144622052
(1aS,7bR)-5-[[2-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470151
5-[[2-[(1-ethylpyrrolidin-3-yl)methyl]phenyl]sulfinylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 123210689
(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470397
methyl (1aS,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 124582850
methyl (1aR,7bS)-5-amino-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 86713369
methyl 5-[(2-bromophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 71006886
5-[(2-ethenyl-4-fluorophenyl)sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 86713253
(1aR,7bS)-4-carboxy-5-[2-[4-(dimethylamino)butylamino]-N-sulfinatoanilino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene
CID 90071995
(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470569
(1aR,7bS)-5-[[2-(1-azabicyclo[2.2.2]octan-3-ylidenemethyl)-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 74763775

Frequently Asked Questions

What is the IUPAC name of (1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The IUPAC name of (1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 129232380) is (1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.
What is the SMILES notation for (1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The canonical SMILES for (1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is Cc1ccccc1SNc1ccc2c(c1C(=O)O)OC[C@@H]1CC21.
What is the InChIKey of (1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The InChIKey is LKUARXBDQJDGOR-AMGKYWFPSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-10-4-2-3-5-15(10)23-19-14-7-6-12-13-8-11(13)9-22-17(12)16(14)18(20)21/h2-7,11,13,19H,8-9H2,1H3,(H,20,21)/t11-,13?/m0/s1.
What are the key properties of (1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
(1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR)-5-[(2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 129232380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).