ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate

C29H30N4O5S — CID 139576444

IUPACethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1
InChIInChI=1S/C29H30N4O5S/c1-5-37-23(34)16-19-10-6-7-12-22(19)31-26(35)25-32-24(21-13-14-39-27(21)33-25)20-11-8-9-18(15-20)17-30-28(36)38-29(2,3)4/h6-15H,5,16-17H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyYOCKDXHWEVLIQY-UHFFFAOYSA-N
MW546.65 g/mol
LogP5.74
Rot. Bonds8

About ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate

ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (PubChem CID 139576444) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
PubChem CID139576444
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Nameethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1
InChIInChI=1S/C29H30N4O5S/c1-5-37-23(34)16-19-10-6-7-12-22(19)31-26(35)25-32-24(21-13-14-39-27(21)33-25)20-11-8-9-18(15-20)17-30-28(36)38-29(2,3)4/h6-15H,5,16-17H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyYOCKDXHWEVLIQY-UHFFFAOYSA-N
XLogP5.74
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[[4-[3-(Aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
CID 139559987
2-[2-[[4-[3-(Aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
CID 139560609
Sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 161466874
Ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 139559794
Ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carboxylate
CID 139560371
Ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 139560444
Ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 139561923
Ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[3,2-d]pyrimidin-2-yl]methylamino]phenyl]acetate
CID 146249670
ethyl 2-[2-[[4-[4-[(1S)-1-aminoethyl]cyclopenta-1,4-dien-1-yl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 148150127
Methyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 153350253
Methyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate
CID 153350360
4-[3-(aminomethyl)phenyl]-N-[2-(2-oxoethyl)phenyl]thieno[2,3-d]pyrimidine-2-carboxamide;methanol
CID 153350898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate (CID 139576444) is ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1.
What is the InChIKey of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
The InChIKey is YOCKDXHWEVLIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-5-37-23(34)16-19-10-6-7-12-22(19)31-26(35)25-32-24(21-13-14-39-27(21)33-25)20-11-8-9-18(15-20)17-30-28(36)38-29(2,3)4/h6-15H,5,16-17H2,1-4H3,(H,30,36)(H,31,35).
What are the key properties of ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate?
ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate has a molecular weight of 546.65 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139576444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).