tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate

C17H24N4O3S — CID 171334798

IUPACtert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCn1c(N2CCCN(C(=O)OC(C)(C)C)CC2)nc2ccsc2c1=O
InChIInChI=1S/C17H24N4O3S/c1-17(2,3)24-16(23)21-8-5-7-20(9-10-21)15-18-12-6-11-25-13(12)14(22)19(15)4/h6,11H,5,7-10H2,1-4H3
InChIKeyWSQCQEFLVPNVKG-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.44
Rot. Bonds1

About tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 171334798) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID171334798
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Nametert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCn1c(N2CCCN(C(=O)OC(C)(C)C)CC2)nc2ccsc2c1=O
InChIInChI=1S/C17H24N4O3S/c1-17(2,3)24-16(23)21-8-5-7-20(9-10-21)15-18-12-6-11-25-13(12)14(22)19(15)4/h6,11H,5,7-10H2,1-4H3
InChIKeyWSQCQEFLVPNVKG-UHFFFAOYSA-N
XLogP2.44
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl (3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 166595222
tert-butyl 4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazine-1-carboxylate
CID 143560928
tert-butyl (2R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 166595218
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(1,5-dimethylimidazol-2-yl)piperazine-1-carboxylate
CID 169219695
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-(3-aminothiophene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 104933216
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl 4-[4-(dimethylcarbamoyl)-1,3-thiazol-2-yl]-1,4-diazepane-1-carboxylate
CID 69363856
N-[(4-methoxyphenyl)methyl]-3-(4-oxo-2-piperidin-1-ylthieno[3,2-d]pyrimidin-3-yl)propanamide
CID 50844803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate (CID 171334798) is tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate is Cn1c(N2CCCN(C(=O)OC(C)(C)C)CC2)nc2ccsc2c1=O.
What is the InChIKey of tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is WSQCQEFLVPNVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-17(2,3)24-16(23)21-8-5-7-20(9-10-21)15-18-12-6-11-25-13(12)14(22)19(15)4/h6,11H,5,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171334798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).