(1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C16H15ClN4O2S — CID 8632079

IUPAC(1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCCCn1nnnc1COC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C16H15ClN4O2S/c1-2-9-21-14(18-19-20-21)10-23-15(22)8-7-13-16(17)11-5-3-4-6-12(11)24-13/h3-8H,2,9-10H2,1H3/b8-7+
InChIKeyFCBCTKVQPZGIMH-BQYQJAHWSA-N
MW362.84 g/mol
LogP3.71
Rot. Bonds6

About (1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

(1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 8632079) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID8632079
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name(1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESCCCn1nnnc1COC(=O)/C=C/c1sc2ccccc2c1Cl
InChIInChI=1S/C16H15ClN4O2S/c1-2-9-21-14(18-19-20-21)10-23-15(22)8-7-13-16(17)11-5-3-4-6-12(11)24-13/h3-8H,2,9-10H2,1H3/b8-7+
InChIKeyFCBCTKVQPZGIMH-BQYQJAHWSA-N
XLogP3.71
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 8632079) is (1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is CCCn1nnnc1COC(=O)/C=C/c1sc2ccccc2c1Cl.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is FCBCTKVQPZGIMH-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-2-9-21-14(18-19-20-21)10-23-15(22)8-7-13-16(17)11-5-3-4-6-12(11)24-13/h3-8H,2,9-10H2,1H3/b8-7+.
What are the key properties of (1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
(1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 362.84 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8632079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).