N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C29H24N4O2S — CID 155547174

IUPACN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIInChI=1S/C29H24N4O2S/c1-2-24(35)32-22-15-9-14-21(16-22)25-26-28(33-23(17-34)19-10-5-3-6-11-19)30-18-31-29(26)36-27(25)20-12-7-4-8-13-20/h2-16,18,23,34H,1,17H2,(H,32,35)(H,30,31,33)/t23-/m1/s1
InChIKeyJWQYWGKHLAHFBV-HSZRJFAPSA-N
MW492.60 g/mol
LogP6.30
Rot. Bonds8

About N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 155547174) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
PubChem CID155547174
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC NameN-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIInChI=1S/C29H24N4O2S/c1-2-24(35)32-22-15-9-14-21(16-22)25-26-28(33-23(17-34)19-10-5-3-6-11-19)30-18-31-29(26)36-27(25)20-12-7-4-8-13-20/h2-16,18,23,34H,1,17H2,(H,32,35)(H,30,31,33)/t23-/m1/s1
InChIKeyJWQYWGKHLAHFBV-HSZRJFAPSA-N
XLogP6.30
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 155547174) is N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)sc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.
What is the InChIKey of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
The InChIKey is JWQYWGKHLAHFBV-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H24N4O2S/c1-2-24(35)32-22-15-9-14-21(16-22)25-26-28(33-23(17-34)19-10-5-3-6-11-19)30-18-31-29(26)36-27(25)20-12-7-4-8-13-20/h2-16,18,23,34H,1,17H2,(H,32,35)(H,30,31,33)/t23-/m1/s1.
What are the key properties of N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?
N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 492.60 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylthieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155547174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).