7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine

C16H19ClN2OS2 — CID 167113346

IUPAC7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
SMILESCOCCCNC1c2ccc(Cl)cc2SN(C)c2ccsc21
InChIInChI=1S/C16H19ClN2OS2/c1-19-13-6-9-21-16(13)15(18-7-3-8-20-2)12-5-4-11(17)10-14(12)22-19/h4-6,9-10,15,18H,3,7-8H2,1-2H3
InChIKeyIOTXLUJUXBAZKU-UHFFFAOYSA-N
MW354.93 g/mol
LogP4.57
Rot. Bonds5

About 7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine

7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine (PubChem CID 167113346) has the molecular formula C16H19ClN2OS2 and a molecular weight of 354.93 g/mol. Its IUPAC name is 7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine.

Molecular Properties

Compound Name7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
PubChem CID167113346
Molecular FormulaC16H19ClN2OS2
Molecular Weight354.93 g/mol
Exact Mass354.06
IUPAC Name7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
SMILESCOCCCNC1c2ccc(Cl)cc2SN(C)c2ccsc21
InChIInChI=1S/C16H19ClN2OS2/c1-19-13-6-9-21-16(13)15(18-7-3-8-20-2)12-5-4-11(17)10-14(12)22-19/h4-6,9-10,15,18H,3,7-8H2,1-2H3
InChIKeyIOTXLUJUXBAZKU-UHFFFAOYSA-N
XLogP4.57
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.93
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine?
The IUPAC name of 7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine (CID 167113346) is 7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine.
What is the SMILES notation for 7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine?
The canonical SMILES for 7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine is COCCCNC1c2ccc(Cl)cc2SN(C)c2ccsc21.
What is the InChIKey of 7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine?
The InChIKey is IOTXLUJUXBAZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS2/c1-19-13-6-9-21-16(13)15(18-7-3-8-20-2)12-5-4-11(17)10-14(12)22-19/h4-6,9-10,15,18H,3,7-8H2,1-2H3.
What are the key properties of 7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine?
7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine has a molecular weight of 354.93 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine is sourced from PubChem (CID 167113346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).