(1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone

C18H19N3O2S2 — CID 24735274

IUPAC(1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCCN(C(=O)c2cc3sccc3s2)CC1
InChIInChI=1S/C18H19N3O2S2/c1-19-6-2-4-13(19)17(22)20-7-3-8-21(10-9-20)18(23)16-12-15-14(25-16)5-11-24-15/h2,4-6,11-12H,3,7-10H2,1H3
InChIKeyJCGPTZNLZKUVAM-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.29
Rot. Bonds2

About (1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone

(1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 24735274) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID24735274
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name(1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCCN(C(=O)c2cc3sccc3s2)CC1
InChIInChI=1S/C18H19N3O2S2/c1-19-6-2-4-13(19)17(22)20-7-3-8-21(10-9-20)18(23)16-12-15-14(25-16)5-11-24-15/h2,4-6,11-12H,3,7-10H2,1H3
InChIKeyJCGPTZNLZKUVAM-UHFFFAOYSA-N
XLogP3.29
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone (CID 24735274) is (1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone is Cn1cccc1C(=O)N1CCCN(C(=O)c2cc3sccc3s2)CC1.
What is the InChIKey of (1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JCGPTZNLZKUVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-19-6-2-4-13(19)17(22)20-7-3-8-21(10-9-20)18(23)16-12-15-14(25-16)5-11-24-15/h2,4-6,11-12H,3,7-10H2,1H3.
What are the key properties of (1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone?
(1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 373.50 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-[4-(thieno[3,2-b]thiophene-5-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24735274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).