1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone

C24H23ClN4OS2 — CID 23289863

IUPAC1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1CCN(C2c3ccc(Cl)cc3SCc3cccnc32)CC1
InChIInChI=1S/C24H23ClN4OS2/c25-18-3-4-20-21(14-18)32-15-17-2-1-7-27-23(17)24(20)29-12-10-28(11-13-29)22(30)16-31-19-5-8-26-9-6-19/h1-9,14,24H,10-13,15-16H2
InChIKeyMMHDODKUDSPGQU-UHFFFAOYSA-N
MW483.06 g/mol
LogP4.76
Rot. Bonds4

About 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone

1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 23289863) has the molecular formula C24H23ClN4OS2 and a molecular weight of 483.06 g/mol. Its IUPAC name is 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID23289863
Molecular FormulaC24H23ClN4OS2
Molecular Weight483.06 g/mol
Exact Mass482.10
IUPAC Name1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1CCN(C2c3ccc(Cl)cc3SCc3cccnc32)CC1
InChIInChI=1S/C24H23ClN4OS2/c25-18-3-4-20-21(14-18)32-15-17-2-1-7-27-23(17)24(20)29-12-10-28(11-13-29)22(30)16-31-19-5-8-26-9-6-19/h1-9,14,24H,10-13,15-16H2
InChIKeyMMHDODKUDSPGQU-UHFFFAOYSA-N
XLogP4.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone (CID 23289863) is 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone is O=C(CSc1ccncc1)N1CCN(C2c3ccc(Cl)cc3SCc3cccnc32)CC1.
What is the InChIKey of 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is MMHDODKUDSPGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS2/c25-18-3-4-20-21(14-18)32-15-17-2-1-7-27-23(17)24(20)29-12-10-28(11-13-29)22(30)16-31-19-5-8-26-9-6-19/h1-9,14,24H,10-13,15-16H2.
What are the key properties of 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone?
1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 483.06 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-chloro-5,11-dihydro-[1]benzothiepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 23289863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).