(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone

C15H17N3O2S — CID 97404879

IUPAC(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone
SMILESCOc1ncnc2c1CCN(C(=O)c1sccc1C)CC2
InChIInChI=1S/C15H17N3O2S/c1-10-5-8-21-13(10)15(19)18-6-3-11-12(4-7-18)16-9-17-14(11)20-2/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyGSWXUDSYOIPJBK-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.10
Rot. Bonds2

About (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone (PubChem CID 97404879) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone
PubChem CID97404879
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone
SMILESCOc1ncnc2c1CCN(C(=O)c1sccc1C)CC2
InChIInChI=1S/C15H17N3O2S/c1-10-5-8-21-13(10)15(19)18-6-3-11-12(4-7-18)16-9-17-14(11)20-2/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyGSWXUDSYOIPJBK-UHFFFAOYSA-N
XLogP2.10
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone
CID 97381402
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyrazin-2-ylmethanone
CID 97381400
1-(3-methylthiophene-2-carbonyl)piperidin-4-one
CID 24696594
(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-thiophen-2-ylmethanone
CID 97404893
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
(5-cyclopropyl-1,2-oxazol-3-yl)-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 131681876
(4-methoxyphenyl)-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]methanone
CID 25473895
4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118743407
13-fluoro-5-(3-methylthiophene-2-carbonyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91632591
2-(3-fluorophenyl)-1-(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 97404876
5-(4-methoxyphenyl)-11-(3-methylthiophene-2-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184124
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 31594710

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone?
The IUPAC name of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone (CID 97404879) is (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone is COc1ncnc2c1CCN(C(=O)c1sccc1C)CC2.
What is the InChIKey of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone?
The InChIKey is GSWXUDSYOIPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-5-8-21-13(10)15(19)18-6-3-11-12(4-7-18)16-9-17-14(11)20-2/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone?
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone has a molecular weight of 303.39 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 97404879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).