methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate

C20H21N3O4S — CID 153279614

IUPACmethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2sccc2n1
InChIInChI=1S/C20H21N3O4S/c1-20(2,3)27-19(25)21-11-12-6-5-7-13(10-12)15-16-14(8-9-28-16)22-17(23-15)18(24)26-4/h5-10H,11H2,1-4H3,(H,21,25)
InChIKeyWJVHLSAVLLNFFR-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.17
Rot. Bonds4

About methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate

methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate (PubChem CID 153279614) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate
PubChem CID153279614
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namemethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2sccc2n1
InChIInChI=1S/C20H21N3O4S/c1-20(2,3)27-19(25)21-11-12-6-5-7-13(10-12)15-16-14(8-9-28-16)22-17(23-15)18(24)26-4/h5-10H,11H2,1-4H3,(H,21,25)
InChIKeyWJVHLSAVLLNFFR-UHFFFAOYSA-N
XLogP4.17
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate with MolForge

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Related Compounds

methyl 7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazole-5-carboxylate
CID 138491589
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CID 58911434
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
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tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate
CID 146249580
tert-butyl N-[[3-[(3-bromothiophen-2-yl)methylamino]phenyl]methyl]carbamate
CID 104756662
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[3-(5-cyano-2-methoxyphenyl)phenyl]methyl]carbamate
CID 86607705
tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
CID 130114902
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
tert-butyl N-[[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]methyl]carbamate
CID 59487175
tert-butyl N-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methyl]carbamate
CID 170714712

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate (CID 153279614) is methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate is COC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2sccc2n1.
What is the InChIKey of methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate?
The InChIKey is WJVHLSAVLLNFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-20(2,3)27-19(25)21-11-12-6-5-7-13(10-12)15-16-14(8-9-28-16)22-17(23-15)18(24)26-4/h5-10H,11H2,1-4H3,(H,21,25).
What are the key properties of methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate?
methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 153279614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).