5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol

C27H29ClN2O3S — CID 143736006

IUPAC5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol
SMILESCC1(C)CC2=C(C(c3ccc(OCC4=CCCC=C4)cc3Cl)Nc3cccc(O)c3N2)S(=O)C1
InChIInChI=1S/C27H29ClN2O3S/c1-27(2)14-22-26(34(32)16-27)24(29-21-9-6-10-23(31)25(21)30-22)19-12-11-18(13-20(19)28)33-15-17-7-4-3-5-8-17/h4,6-13,24,29-31H,3,5,14-16H2,1-2H3
InChIKeySGMPSTCYHSDSPH-UHFFFAOYSA-N
MW497.06 g/mol
LogP6.67
Rot. Bonds4

About 5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol

5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol (PubChem CID 143736006) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is 5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol.

Molecular Properties

Compound Name5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol
PubChem CID143736006
Molecular FormulaC27H29ClN2O3S
Molecular Weight497.06 g/mol
Exact Mass496.16
IUPAC Name5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol
SMILESCC1(C)CC2=C(C(c3ccc(OCC4=CCCC=C4)cc3Cl)Nc3cccc(O)c3N2)S(=O)C1
InChIInChI=1S/C27H29ClN2O3S/c1-27(2)14-22-26(34(32)16-27)24(29-21-9-6-10-23(31)25(21)30-22)19-12-11-18(13-20(19)28)33-15-17-7-4-3-5-8-17/h4,6-13,24,29-31H,3,5,14-16H2,1-2H3
InChIKeySGMPSTCYHSDSPH-UHFFFAOYSA-N
XLogP6.67
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol?
The IUPAC name of 5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol (CID 143736006) is 5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol.
What is the SMILES notation for 5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol?
The canonical SMILES for 5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol is CC1(C)CC2=C(C(c3ccc(OCC4=CCCC=C4)cc3Cl)Nc3cccc(O)c3N2)S(=O)C1.
What is the InChIKey of 5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol?
The InChIKey is SGMPSTCYHSDSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-27(2)14-22-26(34(32)16-27)24(29-21-9-6-10-23(31)25(21)30-22)19-12-11-18(13-20(19)28)33-15-17-7-4-3-5-8-17/h4,6-13,24,29-31H,3,5,14-16H2,1-2H3.
What are the key properties of 5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol?
5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol has a molecular weight of 497.06 g/mol, XLogP of 6.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(cyclohexa-1,5-dien-1-ylmethoxy)phenyl]-2,2-dimethyl-4-oxo-3,5,6,11-tetrahydro-1H-thiopyrano[2,3-c][1,5]benzodiazepin-10-ol is sourced from PubChem (CID 143736006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).