ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate

C16H16N4O2S — CID 122193760

IUPACethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Nc2ncnc3sccc23)cc1C
InChIInChI=1S/C16H16N4O2S/c1-3-22-16(21)20-13-5-4-11(8-10(13)2)19-14-12-6-7-23-15(12)18-9-17-14/h4-9H,3H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyZIKVLGJYVJWPSD-UHFFFAOYSA-N
MW328.40 g/mol
LogP4.31
Rot. Bonds4

About ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate

ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate (PubChem CID 122193760) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate
PubChem CID122193760
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Nameethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(Nc2ncnc3sccc23)cc1C
InChIInChI=1S/C16H16N4O2S/c1-3-22-16(21)20-13-5-4-11(8-10(13)2)19-14-12-6-7-23-15(12)18-9-17-14/h4-9H,3H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyZIKVLGJYVJWPSD-UHFFFAOYSA-N
XLogP4.31
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate?
The IUPAC name of ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate (CID 122193760) is ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate?
The canonical SMILES for ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate is CCOC(=O)Nc1ccc(Nc2ncnc3sccc23)cc1C.
What is the InChIKey of ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate?
The InChIKey is ZIKVLGJYVJWPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-22-16(21)20-13-5-4-11(8-10(13)2)19-14-12-6-7-23-15(12)18-9-17-14/h4-9H,3H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate?
ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate has a molecular weight of 328.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-methyl-4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]carbamate is sourced from PubChem (CID 122193760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).