1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea

C20H16ClN5OS — CID 6539998

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClN5OS/c1-11-16(17-18(22)23-10-24-19(17)28-11)12-2-6-14(7-3-12)25-20(27)26-15-8-4-13(21)5-9-15/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyPNGAHMAIVIRYPV-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.55
Rot. Bonds3

About 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea (PubChem CID 6539998) has the molecular formula C20H16ClN5OS and a molecular weight of 409.90 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea
PubChem CID6539998
Molecular FormulaC20H16ClN5OS
Molecular Weight409.90 g/mol
Exact Mass409.08
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClN5OS/c1-11-16(17-18(22)23-10-24-19(17)28-11)12-2-6-14(7-3-12)25-20(27)26-15-8-4-13(21)5-9-15/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyPNGAHMAIVIRYPV-UHFFFAOYSA-N
XLogP5.55
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-Aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
CID 6539985
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-phenylurea
CID 6539971
Thienopyrimidine deriv. 11
CID 6539972
Thienopyrimidine deriv. 70
CID 6539978
Thienopyrimidine deriv. 72
CID 6539979
3-(4-{4-Amino-6-methylthieno[2,3-d]pyrimidin-5-yl}phenyl)-1-benzylurea
CID 6539981
Thienopyrimidine deriv. 74
CID 6539983
Thienopyrimidine deriv. 75
CID 6539984
Urea, N-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)phenyl]-N'-butyl-
CID 6539986
Thienopyrimidine deriv. 10
CID 6539988
Thienopyrimidine deriv. 12
CID 6539989
Thienopyrimidine deriv. 16
CID 6539993

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea (CID 6539998) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea is Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea?
The InChIKey is PNGAHMAIVIRYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS/c1-11-16(17-18(22)23-10-24-19(17)28-11)12-2-6-14(7-3-12)25-20(27)26-15-8-4-13(21)5-9-15/h2-10H,1H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea has a molecular weight of 409.90 g/mol, XLogP of 5.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 6539998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).