5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid

C20H21N5O4S2 — CID 71654772

IUPAC5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESNC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4ccc(C(=O)O)s4)CC3)c2s1
InChIInChI=1S/C20H21N5O4S2/c21-17(26)15-9-12-16(31-15)18(24-10-23-12)25-7-4-11(5-8-25)3-6-22-19(27)13-1-2-14(30-13)20(28)29/h1-2,9-11H,3-8H2,(H2,21,26)(H,22,27)(H,28,29)
InChIKeyNOIHKZDGMKIHMS-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.59
Rot. Bonds7

About 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid

5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 71654772) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID71654772
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC Name5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid
SMILESNC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4ccc(C(=O)O)s4)CC3)c2s1
InChIInChI=1S/C20H21N5O4S2/c21-17(26)15-9-12-16(31-15)18(24-10-23-12)25-7-4-11(5-8-25)3-6-22-19(27)13-1-2-14(30-13)20(28)29/h1-2,9-11H,3-8H2,(H2,21,26)(H,22,27)(H,28,29)
InChIKeyNOIHKZDGMKIHMS-UHFFFAOYSA-N
XLogP2.59
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid (CID 71654772) is 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid is NC(=O)c1cc2ncnc(N3CCC(CCNC(=O)c4ccc(C(=O)O)s4)CC3)c2s1.
What is the InChIKey of 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is NOIHKZDGMKIHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c21-17(26)15-9-12-16(31-15)18(24-10-23-12)25-7-4-11(5-8-25)3-6-22-19(27)13-1-2-14(30-13)20(28)29/h1-2,9-11H,3-8H2,(H2,21,26)(H,22,27)(H,28,29).
What are the key properties of 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid?
5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 71654772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).