1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

C20H17N7OS2 — CID 25138117

IUPAC1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc2cc[nH]c12
InChIInChI=1S/C20H17N7OS2/c28-19(26-14-3-1-2-12-4-7-21-16(12)14)27-20-23-10-13(30-20)5-8-22-18-17-15(6-9-29-17)24-11-25-18/h1-4,6-7,9-11,21H,5,8H2,(H,22,24,25)(H2,23,26,27,28)
InChIKeyUNXQVAHMAHJXJM-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.93
Rot. Bonds6

About 1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea

1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 25138117) has the molecular formula C20H17N7OS2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
PubChem CID25138117
Molecular FormulaC20H17N7OS2
Molecular Weight435.54 g/mol
Exact Mass435.09
IUPAC Name1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc2cc[nH]c12
InChIInChI=1S/C20H17N7OS2/c28-19(26-14-3-1-2-12-4-7-21-16(12)14)27-20-23-10-13(30-20)5-8-22-18-17-15(6-9-29-17)24-11-25-18/h1-4,6-7,9-11,21H,5,8H2,(H,22,24,25)(H2,23,26,27,28)
InChIKeyUNXQVAHMAHJXJM-UHFFFAOYSA-N
XLogP4.93
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea (CID 25138117) is 1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is O=C(Nc1ncc(CCNc2ncnc3ccsc23)s1)Nc1cccc2cc[nH]c12.
What is the InChIKey of 1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is UNXQVAHMAHJXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7OS2/c28-19(26-14-3-1-2-12-4-7-21-16(12)14)27-20-23-10-13(30-20)5-8-22-18-17-15(6-9-29-17)24-11-25-18/h1-4,6-7,9-11,21H,5,8H2,(H,22,24,25)(H2,23,26,27,28).
What are the key properties of 1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea?
1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 435.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-7-yl)-3-[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25138117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).