(2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid

C26H25ClN2O4S — CID 129431256

IUPAC(2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid
SMILESCc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3[C@@H](C(=O)O)[C@H]1C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21
InChIInChI=1S/C26H25ClN2O4S/c1-13-9-16-15-6-4-5-14(15)12-28-24(16)17(10-13)22-18(25(28)26(30)31)11-21(23(22)27)34-20-8-3-2-7-19(20)29(32)33/h2-4,6-10,14-15,18,21-23,25H,5,11-12H2,1H3,(H,30,31)/t14-,15-,18+,21-,22+,23-,25-/m1/s1
InChIKeyLOKOVVPWJUFVII-PSJHQWOESA-N
MW497.02 g/mol
LogP5.72
Rot. Bonds4

About (2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid

(2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid (PubChem CID 129431256) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is (2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid
PubChem CID129431256
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC Name(2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid
SMILESCc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3[C@@H](C(=O)O)[C@H]1C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21
InChIInChI=1S/C26H25ClN2O4S/c1-13-9-16-15-6-4-5-14(15)12-28-24(16)17(10-13)22-18(25(28)26(30)31)11-21(23(22)27)34-20-8-3-2-7-19(20)29(32)33/h2-4,6-10,14-15,18,21-23,25H,5,11-12H2,1H3,(H,30,31)/t14-,15-,18+,21-,22+,23-,25-/m1/s1
InChIKeyLOKOVVPWJUFVII-PSJHQWOESA-N
XLogP5.72
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid?
The IUPAC name of (2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid (CID 129431256) is (2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid.
What is the SMILES notation for (2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid?
The canonical SMILES for (2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid is Cc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3[C@@H](C(=O)O)[C@H]1C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@@H](Cl)[C@@H]21.
What is the InChIKey of (2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid?
The InChIKey is LOKOVVPWJUFVII-PSJHQWOESA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-13-9-16-15-6-4-5-14(15)12-28-24(16)17(10-13)22-18(25(28)26(30)31)11-21(23(22)27)34-20-8-3-2-7-19(20)29(32)33/h2-4,6-10,14-15,18,21-23,25H,5,11-12H2,1H3,(H,30,31)/t14-,15-,18+,21-,22+,23-,25-/m1/s1.
What are the key properties of (2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid?
(2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid has a molecular weight of 497.02 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S,7R,13R,17S)-6-chloro-10-methyl-5-(2-nitrophenyl)sulfanyl-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-8,10,12(19),14-tetraene-2-carboxylic acid is sourced from PubChem (CID 129431256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).