2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

C16H14Cl2N4O2S — CID 143282507

IUPAC2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(C3=CC(O)=C(Cl)CC=C3Cl)nc(N)nc2s1
InChIInChI=1S/C16H14Cl2N4O2S/c1-2-20-14(24)12-6-8-13(21-16(19)22-15(8)25-12)7-5-11(23)10(18)4-3-9(7)17/h3,5-6,23H,2,4H2,1H3,(H,20,24)(H2,19,21,22)
InChIKeyBOBPJNRQEYADQM-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.94
Rot. Bonds3

About 2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 143282507) has the molecular formula C16H14Cl2N4O2S and a molecular weight of 397.29 g/mol. Its IUPAC name is 2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID143282507
Molecular FormulaC16H14Cl2N4O2S
Molecular Weight397.29 g/mol
Exact Mass396.02
IUPAC Name2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(C3=CC(O)=C(Cl)CC=C3Cl)nc(N)nc2s1
InChIInChI=1S/C16H14Cl2N4O2S/c1-2-20-14(24)12-6-8-13(21-16(19)22-15(8)25-12)7-5-11(23)10(18)4-3-9(7)17/h3,5-6,23H,2,4H2,1H3,(H,20,24)(H2,19,21,22)
InChIKeyBOBPJNRQEYADQM-UHFFFAOYSA-N
XLogP3.94
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 143282507) is 2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide is CCNC(=O)c1cc2c(C3=CC(O)=C(Cl)CC=C3Cl)nc(N)nc2s1.
What is the InChIKey of 2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BOBPJNRQEYADQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2S/c1-2-20-14(24)12-6-8-13(21-16(19)22-15(8)25-12)7-5-11(23)10(18)4-3-9(7)17/h3,5-6,23H,2,4H2,1H3,(H,20,24)(H2,19,21,22).
What are the key properties of 2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 397.29 g/mol, XLogP of 3.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 143282507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).