1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea

C23H19BrN4O2S — CID 122193773

IUPAC1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C23H19BrN4O2S/c24-14-4-3-5-16(12-14)28-23(29)27-15-8-10-17(11-9-15)30-21-20-18-6-1-2-7-19(18)31-22(20)26-13-25-21/h3-5,8-13H,1-2,6-7H2,(H2,27,28,29)
InChIKeyGDCAJIUCFRKHLA-UHFFFAOYSA-N
MW495.40 g/mol
LogP6.77
Rot. Bonds4

About 1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea

1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 122193773) has the molecular formula C23H19BrN4O2S and a molecular weight of 495.40 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID122193773
Molecular FormulaC23H19BrN4O2S
Molecular Weight495.40 g/mol
Exact Mass494.04
IUPAC Name1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1
InChIInChI=1S/C23H19BrN4O2S/c24-14-4-3-5-16(12-14)28-23(29)27-15-8-10-17(11-9-15)30-21-20-18-6-1-2-7-19(18)31-22(20)26-13-25-21/h3-5,8-13H,1-2,6-7H2,(H2,27,28,29)
InChIKeyGDCAJIUCFRKHLA-UHFFFAOYSA-N
XLogP6.77
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Thienopyrimidine deriv. 14
CID 6539991
Thienopyrimidine deriv. 15
CID 6539992
N-(4-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-yloxy}phenyl)benzamide
CID 1036473
N-[3-({5-phenylthieno[2,3-d]pyrimidin-4-yl}oxy)phenyl]acetamide
CID 4582216
1-(4-fluorophenyl)-N-[3-fluoro-4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]-2-oxopyridine-3-carboxamide
CID 53357848
N-[4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 56657971
CID 56668352
CID 56668352
N-[3-fluoro-4-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 56675237
N-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
CID 723159
1-(3-Bromophenyl)-3-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
CID 122193770
1-(3-Bromophenyl)-3-(2-methyl-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
CID 122193771
1-(3-Bromophenyl)-3-(2-chloro-4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)urea
CID 122193772

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea (CID 122193773) is 1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea is O=C(Nc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is GDCAJIUCFRKHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O2S/c24-14-4-3-5-16(12-14)28-23(29)27-15-8-10-17(11-9-15)30-21-20-18-6-1-2-7-19(18)31-22(20)26-13-25-21/h3-5,8-13H,1-2,6-7H2,(H2,27,28,29).
What are the key properties of 1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 495.40 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 122193773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).