1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone

C20H27N3O2S3 — CID 145352769

IUPAC1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCSc2ccc(S(=O)c3ccc(CN)s3)cc2)CC1
InChIInChI=1S/C20H27N3O2S3/c1-16(24)23-10-2-9-22(11-12-23)13-14-26-17-3-6-19(7-4-17)28(25)20-8-5-18(15-21)27-20/h3-8H,2,9-15,21H2,1H3
InChIKeyCNMWFWZUSXCAOC-UHFFFAOYSA-N
MW437.66 g/mol
LogP3.02
Rot. Bonds7

About 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 145352769) has the molecular formula C20H27N3O2S3 and a molecular weight of 437.66 g/mol. Its IUPAC name is 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID145352769
Molecular FormulaC20H27N3O2S3
Molecular Weight437.66 g/mol
Exact Mass437.13
IUPAC Name1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCSc2ccc(S(=O)c3ccc(CN)s3)cc2)CC1
InChIInChI=1S/C20H27N3O2S3/c1-16(24)23-10-2-9-22(11-12-23)13-14-26-17-3-6-19(7-4-17)28(25)20-8-5-18(15-21)27-20/h3-8H,2,9-15,21H2,1H3
InChIKeyCNMWFWZUSXCAOC-UHFFFAOYSA-N
XLogP3.02
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.66
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone (CID 145352769) is 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CCSc2ccc(S(=O)c3ccc(CN)s3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is CNMWFWZUSXCAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S3/c1-16(24)23-10-2-9-22(11-12-23)13-14-26-17-3-6-19(7-4-17)28(25)20-8-5-18(15-21)27-20/h3-8H,2,9-15,21H2,1H3.
What are the key properties of 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 437.66 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfinylphenyl]sulfanylethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 145352769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).