1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea

C20H16ClN5O2S — CID 69056238

IUPAC1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea
SMILESCOc1cc(-c2csc3ncnc(N)c23)ccc1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H16ClN5O2S/c1-28-16-7-11(14-9-29-19-17(14)18(22)23-10-24-19)5-6-15(16)26-20(27)25-13-4-2-3-12(21)8-13/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyVOTIWKMPDYVJMS-UHFFFAOYSA-N
MW425.90 g/mol
LogP5.25
Rot. Bonds4

About 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea (PubChem CID 69056238) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea
PubChem CID69056238
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC Name1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea
SMILESCOc1cc(-c2csc3ncnc(N)c23)ccc1NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H16ClN5O2S/c1-28-16-7-11(14-9-29-19-17(14)18(22)23-10-24-19)5-6-15(16)26-20(27)25-13-4-2-3-12(21)8-13/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyVOTIWKMPDYVJMS-UHFFFAOYSA-N
XLogP5.25
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.90
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea
CID 69054409
5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 40773451
5-(4-amino-3-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 69063251
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-chlorophenyl)urea
CID 69062724
1-(3-chlorophenyl)-3-[4-[[4-[(3-chlorophenyl)carbamoylamino]-3-methoxyphenyl]methyl]-2-methoxyphenyl]urea
CID 2252121
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-chlorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69058667
1-(3-chlorophenyl)-3-[4-(3,4-dimethoxyphenyl)-1,2-oxazol-5-yl]urea
CID 110402667
1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
CID 18450970
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10127473
2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 18567626
N-[4-[(3-chlorophenyl)carbamoylamino]-2,5-dimethoxyphenyl]benzamide
CID 19187598
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-butylurea
CID 6539986

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea (CID 69056238) is 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea is COc1cc(-c2csc3ncnc(N)c23)ccc1NC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea?
The InChIKey is VOTIWKMPDYVJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c1-28-16-7-11(14-9-29-19-17(14)18(22)23-10-24-19)5-6-15(16)26-20(27)25-13-4-2-3-12(21)8-13/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea?
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea has a molecular weight of 425.90 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 69056238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).