N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C20H23N5O3S — CID 55702517

IUPACN-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)NC(C)c3ccc(NC(N)=O)cc3)c(=O)c2c1C
InChIInChI=1S/C20H23N5O3S/c1-11-13(3)29-18-17(11)19(27)25(10-22-18)9-8-16(26)23-12(2)14-4-6-15(7-5-14)24-20(21)28/h4-7,10,12H,8-9H2,1-3H3,(H,23,26)(H3,21,24,28)
InChIKeyOZYRCPUHZYPPLY-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.83
Rot. Bonds6

About N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55702517) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55702517
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)NC(C)c3ccc(NC(N)=O)cc3)c(=O)c2c1C
InChIInChI=1S/C20H23N5O3S/c1-11-13(3)29-18-17(11)19(27)25(10-22-18)9-8-16(26)23-12(2)14-4-6-15(7-5-14)24-20(21)28/h4-7,10,12H,8-9H2,1-3H3,(H,23,26)(H3,21,24,28)
InChIKeyOZYRCPUHZYPPLY-UHFFFAOYSA-N
XLogP2.83
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 55702517) is N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1sc2ncn(CCC(=O)NC(C)c3ccc(NC(N)=O)cc3)c(=O)c2c1C.
What is the InChIKey of N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is OZYRCPUHZYPPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-11-13(3)29-18-17(11)19(27)25(10-22-18)9-8-16(26)23-12(2)14-4-6-15(7-5-14)24-20(21)28/h4-7,10,12H,8-9H2,1-3H3,(H,23,26)(H3,21,24,28).
What are the key properties of N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 413.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55702517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).