[6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride

C16H17Cl2NO3S — CID 70555208

IUPAC[6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride
SMILESCl.O=C(O)Oc1cc2c(s1)CCN(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C16H16ClNO3S.ClH/c17-13-3-1-11(2-4-13)10-18-7-5-12-9-15(21-16(19)20)22-14(12)6-8-18;/h1-4,9H,5-8,10H2,(H,19,20);1H
InChIKeyIKYQTLROXDNKCU-UHFFFAOYSA-N
MW374.29 g/mol
LogP4.48
Rot. Bonds3

About [6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride

[6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride (PubChem CID 70555208) has the molecular formula C16H17Cl2NO3S and a molecular weight of 374.29 g/mol. Its IUPAC name is [6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride
PubChem CID70555208
Molecular FormulaC16H17Cl2NO3S
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC Name[6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride
SMILESCl.O=C(O)Oc1cc2c(s1)CCN(Cc1ccc(Cl)cc1)CC2
InChIInChI=1S/C16H16ClNO3S.ClH/c17-13-3-1-11(2-4-13)10-18-7-5-12-9-15(21-16(19)20)22-14(12)6-8-18;/h1-4,9H,5-8,10H2,(H,19,20);1H
InChIKeyIKYQTLROXDNKCU-UHFFFAOYSA-N
XLogP4.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride with MolForge

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Related Compounds

6-benzyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid
CID 13072042
[5-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 56949373
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
[5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
CID 72945191
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325548
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,3-dihydroindole-1-carboxamide
CID 24736819
[5-[(2,3,4,5,6-pentafluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 56949381
[5-[(2-fluoro-4-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] butanoate
CID 56949387
6-(5-chloro-2-methoxybenzoyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-2-carboxylic acid
CID 13072052
(E)-3-(4-chlorophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68820584
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932

Frequently Asked Questions

What is the IUPAC name of [6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride?
The IUPAC name of [6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride (CID 70555208) is [6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride is Cl.O=C(O)Oc1cc2c(s1)CCN(Cc1ccc(Cl)cc1)CC2.
What is the InChIKey of [6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride?
The InChIKey is IKYQTLROXDNKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S.ClH/c17-13-3-1-11(2-4-13)10-18-7-5-12-9-15(21-16(19)20)22-14(12)6-8-18;/h1-4,9H,5-8,10H2,(H,19,20);1H.
What are the key properties of [6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride?
[6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride has a molecular weight of 374.29 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-chlorophenyl)methyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 70555208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).