tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate

C21H24ClNO3S — CID 129079808

IUPACtert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)C1c2ccccc2SCc2c(Cl)cccc21
InChIInChI=1S/C21H24ClNO3S/c1-21(2,3)26-20(25)23-17(11-24)19-13-8-6-9-16(22)15(13)12-27-18-10-5-4-7-14(18)19/h4-10,17,19,24H,11-12H2,1-3H3,(H,23,25)
InChIKeyQFPCQJGWQBLIEF-UHFFFAOYSA-N
MW405.95 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate

tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate (PubChem CID 129079808) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate
PubChem CID129079808
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC Nametert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)C1c2ccccc2SCc2c(Cl)cccc21
InChIInChI=1S/C21H24ClNO3S/c1-21(2,3)26-20(25)23-17(11-24)19-13-8-6-9-16(22)15(13)12-27-18-10-5-4-7-14(18)19/h4-10,17,19,24H,11-12H2,1-3H3,(H,23,25)
InChIKeyQFPCQJGWQBLIEF-UHFFFAOYSA-N
XLogP4.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate with MolForge

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Related Compounds

tert-butyl 3-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(methylamino)butanoate
CID 160733744
tert-butyl N-[(2S)-2-amino-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)ethyl]carbamate
CID 67471743
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate
CID 102469536
tert-butyl N-[(1S)-1-[(2R)-1-benzyl-4-oxo-2,3-dihydropyridin-2-yl]-2-hydroxyethyl]carbamate
CID 11824172
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
tert-butyl N-[1-(4-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propyl]carbamate
CID 104856600
tert-butyl N-[2-(2-chlorophenyl)-3-hydroxypropyl]carbamate
CID 66635358
tert-butyl N-[1-(azetidin-3-yl)-2-hydroxyethyl]carbamate
CID 135392522
8-bromo-7-chloro-11-propan-2-yl-6,11-dihydrobenzo[c][1]benzothiepine
CID 70369550
tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508926
tert-butyl N-[(1R)-2-hydroxy-1-[(5S)-3-phenylmethoxy-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate
CID 24828327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate (CID 129079808) is tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NC(CO)C1c2ccccc2SCc2c(Cl)cccc21.
What is the InChIKey of tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate?
The InChIKey is QFPCQJGWQBLIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3S/c1-21(2,3)26-20(25)23-17(11-24)19-13-8-6-9-16(22)15(13)12-27-18-10-5-4-7-14(18)19/h4-10,17,19,24H,11-12H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate?
tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate has a molecular weight of 405.95 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 129079808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).