(E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one

C18H19N3OS — CID 155870400

IUPAC(E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCc2ncnc(C3CC3)c2CC1
InChIInChI=1S/C18H19N3OS/c22-17(6-5-14-2-1-11-23-14)21-9-7-15-16(8-10-21)19-12-20-18(15)13-3-4-13/h1-2,5-6,11-13H,3-4,7-10H2/b6-5+
InChIKeyWRUSHSCIWLXPKD-AATRIKPKSA-N
MW325.44 g/mol
LogP3.06
Rot. Bonds3

About (E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 155870400) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is (E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID155870400
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name(E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCc2ncnc(C3CC3)c2CC1
InChIInChI=1S/C18H19N3OS/c22-17(6-5-14-2-1-11-23-14)21-9-7-15-16(8-10-21)19-12-20-18(15)13-3-4-13/h1-2,5-6,11-13H,3-4,7-10H2/b6-5+
InChIKeyWRUSHSCIWLXPKD-AATRIKPKSA-N
XLogP3.06
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 155870400) is (E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCc2ncnc(C3CC3)c2CC1.
What is the InChIKey of (E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is WRUSHSCIWLXPKD-AATRIKPKSA-N. The full InChI is InChI=1S/C18H19N3OS/c22-17(6-5-14-2-1-11-23-14)21-9-7-15-16(8-10-21)19-12-20-18(15)13-3-4-13/h1-2,5-6,11-13H,3-4,7-10H2/b6-5+.
What are the key properties of (E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 325.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 155870400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).