(2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone

C15H16Cl2N2OS2 — CID 23964190

IUPAC(2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(Cl)sc1Cl)N1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C15H16Cl2N2OS2/c16-13-8-12(14(17)22-13)15(20)19-4-1-3-18(5-6-19)9-11-2-7-21-10-11/h2,7-8,10H,1,3-6,9H2
InChIKeyKEOUGHOWRLLOGO-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.46
Rot. Bonds3

About (2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone

(2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 23964190) has the molecular formula C15H16Cl2N2OS2 and a molecular weight of 375.35 g/mol. Its IUPAC name is (2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID23964190
Molecular FormulaC15H16Cl2N2OS2
Molecular Weight375.35 g/mol
Exact Mass374.01
IUPAC Name(2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(Cl)sc1Cl)N1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C15H16Cl2N2OS2/c16-13-8-12(14(17)22-13)15(20)19-4-1-3-18(5-6-19)9-11-2-7-21-10-11/h2,7-8,10H,1,3-6,9H2
InChIKeyKEOUGHOWRLLOGO-UHFFFAOYSA-N
XLogP4.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 23964190) is (2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(Cl)sc1Cl)N1CCCN(Cc2ccsc2)CC1.
What is the InChIKey of (2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KEOUGHOWRLLOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2OS2/c16-13-8-12(14(17)22-13)15(20)19-4-1-3-18(5-6-19)9-11-2-7-21-10-11/h2,7-8,10H,1,3-6,9H2.
What are the key properties of (2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
(2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 375.35 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 23964190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).