(3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

C29H27N5O2S2 — CID 10768835

IUPAC(3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1cccs1)N1Cc2cc(-c3ccccc3)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1cccnc1
InChIInChI=1S/C29H27N5O2S2/c35-38(36,29-9-5-13-37-29)34-18-25-15-24(23-7-2-1-3-8-23)10-11-28(25)33(19-26-17-31-21-32-26)20-27(34)14-22-6-4-12-30-16-22/h1-13,15-17,21,27H,14,18-20H2,(H,31,32)/t27-/m1/s1
InChIKeyKGSDPOFPWJOLPQ-HHHXNRCGSA-N
MW541.70 g/mol
LogP5.36
Rot. Bonds7

About (3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine

(3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 10768835) has the molecular formula C29H27N5O2S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is (3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name(3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID10768835
Molecular FormulaC29H27N5O2S2
Molecular Weight541.70 g/mol
Exact Mass541.16
IUPAC Name(3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine
SMILESO=S(=O)(c1cccs1)N1Cc2cc(-c3ccccc3)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1cccnc1
InChIInChI=1S/C29H27N5O2S2/c35-38(36,29-9-5-13-37-29)34-18-25-15-24(23-7-2-1-3-8-23)10-11-28(25)33(19-26-17-31-21-32-26)20-27(34)14-22-6-4-12-30-16-22/h1-13,15-17,21,27H,14,18-20H2,(H,31,32)/t27-/m1/s1
InChIKeyKGSDPOFPWJOLPQ-HHHXNRCGSA-N
XLogP5.36
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of (3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 10768835) is (3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for (3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for (3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is O=S(=O)(c1cccs1)N1Cc2cc(-c3ccccc3)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1cccnc1.
What is the InChIKey of (3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is KGSDPOFPWJOLPQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27N5O2S2/c35-38(36,29-9-5-13-37-29)34-18-25-15-24(23-7-2-1-3-8-23)10-11-28(25)33(19-26-17-31-21-32-26)20-27(34)14-22-6-4-12-30-16-22/h1-13,15-17,21,27H,14,18-20H2,(H,31,32)/t27-/m1/s1.
What are the key properties of (3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine?
(3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 541.70 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1H-imidazol-5-ylmethyl)-7-phenyl-3-(pyridin-3-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 10768835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).