[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate

C20H18N4O3S — CID 130442795

IUPAC[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
SMILESO=C(N[C@H](CO)c1ccccc1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C20H18N4O3S/c25-12-17(13-4-2-1-3-5-13)24-20(26)27-19-16(8-11-28-19)23-15-7-10-22-18-14(15)6-9-21-18/h1-11,17,25H,12H2,(H,24,26)(H2,21,22,23)/t17-/m1/s1
InChIKeyIOZWNXBXZPJLKY-QGZVFWFLSA-N
MW394.46 g/mol
LogP4.19
Rot. Bonds6

About [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate (PubChem CID 130442795) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
PubChem CID130442795
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
SMILESO=C(N[C@H](CO)c1ccccc1)Oc1sccc1Nc1ccnc2[nH]ccc12
InChIInChI=1S/C20H18N4O3S/c25-12-17(13-4-2-1-3-5-13)24-20(26)27-19-16(8-11-28-19)23-15-7-10-22-18-14(15)6-9-21-18/h1-11,17,25H,12H2,(H,24,26)(H2,21,22,23)/t17-/m1/s1
InChIKeyIOZWNXBXZPJLKY-QGZVFWFLSA-N
XLogP4.19
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(methylamino)-1-phenylethyl]carbamate
CID 130442888
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-(3-fluorophenyl)ethyl]carbamate
CID 130442828
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(4-methylphenyl)methylamino]ethyl]carbamate
CID 130442873
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3-methoxyphenyl)ethyl]carbamate
CID 130442822
[2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-3-yl] N-[2-amino-1-(3,4-dichlorophenyl)ethyl]carbamate
CID 130442861
N-benzyl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 130459068
N-(1-hydroxy-3-phenylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide
CID 75583226
N-[(1S)-2-amino-1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 50923592
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[2-[(3-chloro-4-fluorophenyl)methylamino]ethyl]carbamate
CID 130442801
N-[2-amino-1-(4-methylphenyl)ethyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carboxamide
CID 70795546
2-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-3-carbaldehyde
CID 89118347
N-piperidin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophene-2-carboxamide
CID 67959432

Frequently Asked Questions

What is the IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate?
The IUPAC name of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate (CID 130442795) is [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate.
What is the SMILES notation for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate?
The canonical SMILES for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate is O=C(N[C@H](CO)c1ccccc1)Oc1sccc1Nc1ccnc2[nH]ccc12.
What is the InChIKey of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate?
The InChIKey is IOZWNXBXZPJLKY-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18N4O3S/c25-12-17(13-4-2-1-3-5-13)24-20(26)27-19-16(8-11-28-19)23-15-7-10-22-18-14(15)6-9-21-18/h1-11,17,25H,12H2,(H,24,26)(H2,21,22,23)/t17-/m1/s1.
What are the key properties of [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate?
[3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate has a molecular weight of 394.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)thiophen-2-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate is sourced from PubChem (CID 130442795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).